 Entering Gaussian System, Link 0=g16
 Input=12_L-valine_conformer04_STD_B3LYPDBJ_def2SVPD.in
 Output=12_L-valine_conformer04_STD_B3LYPDBJ_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/Gau-24928.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     24948.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=12_L-valine_conformer04_STD_B3LYPDBJ_def2SVPD
 ----------------------------------------------------------------------
 #P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoS
 ymm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-5,75=-5,116=-2,124=41/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 20:32:01 2021, MaxMem=  5368709120 cpu:               0.9 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "12_L-valine_conformer04_STD_B3LYPDBJ_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 1.639760000000      0.584137000000      1.110557000000
  C                                                 1.310612000000      0.014006000000     -0.268656000000
  C                                                -0.108060000000      0.405959000000     -0.756755000000
  C                                                -1.184071000000     -0.188475000000      0.144559000000
  O                                                -1.578202000000     -1.419243000000     -0.255187000000
  C                                                 1.550309000000     -1.494532000000     -0.314629000000
  N                                                -0.225553000000      1.853842000000     -0.868439000000
  O                                                -1.649297000000      0.352803000000      1.115054000000
  H                                                -0.237834000000     -0.025399000000     -1.750522000000
  H                                                 1.972519000000      0.490983000000     -0.996628000000
  H                                                -2.240025000000     -1.728348000000      0.384417000000
  H                                                -1.052677000000      2.098260000000     -1.400434000000
  H                                                -0.352008000000      2.257550000000      0.053469000000
  H                                                 1.298171000000     -1.912990000000     -1.290687000000
  H                                                 2.600947000000     -1.711329000000     -0.114938000000
  H                                                 0.956373000000     -2.021608000000      0.434148000000
  H                                                 1.551693000000      1.670626000000      1.129751000000
  H                                                 0.982941000000      0.175809000000      1.881037000000
  H                                                 2.667461000000      0.334501000000      1.380071000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     19 NQM=       19 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          16          12          14          16           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  15.9949146  12.0000000  14.0030740  15.9949146   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           0           2           0           1           1
 AtZEff=   3.6000000   3.6000000   3.6000000   3.6000000   5.6000000   3.6000000   4.5500000   5.6000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   6.0000000   8.0000000   6.0000000   7.0000000   8.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19
 IAtWgt=           1           1           1           1           1           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1           1           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 20:32:01 2021, MaxMem=  5368709120 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.639760    0.584137    1.110557
      2          6           0        1.310612    0.014006   -0.268656
      3          6           0       -0.108060    0.405959   -0.756755
      4          6           0       -1.184071   -0.188475    0.144559
      5          8           0       -1.578202   -1.419243   -0.255187
      6          6           0        1.550309   -1.494532   -0.314629
      7          7           0       -0.225553    1.853842   -0.868439
      8          8           0       -1.649297    0.352803    1.115054
      9          1           0       -0.237834   -0.025399   -1.750522
     10          1           0        1.972519    0.490983   -0.996628
     11          1           0       -2.240025   -1.728348    0.384417
     12          1           0       -1.052677    2.098260   -1.400434
     13          1           0       -0.352008    2.257550    0.053469
     14          1           0        1.298171   -1.912990   -1.290687
     15          1           0        2.600947   -1.711329   -0.114938
     16          1           0        0.956373   -2.021608    0.434148
     17          1           0        1.551693    1.670626    1.129751
     18          1           0        0.982941    0.175809    1.881037
     19          1           0        2.667461    0.334501    1.380071
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528272   0.000000
     3  C    2.563879   1.550644   0.000000
     4  C    3.082873   2.536767   1.524309   0.000000
     5  O    4.029152   3.224846   2.396717   1.352748   0.000000
     6  C    2.521908   1.528154   2.560767   3.064877   3.129981
     7  N    3.001328   2.470737   1.456929   2.473051   3.594276
     8  O    3.297185   3.284889   2.425264   1.204690   2.241152
     9  H    3.476013   2.143634   1.091093   2.124451   2.444466
    10  H    2.135330   1.093422   2.096086   3.424621   4.099551
    11  H    4.574669   4.008656   3.225339   1.882493   0.970901
    12  H    3.980812   3.348159   2.042182   2.762865   3.736388
    13  H    2.808004   2.810971   2.035771   2.585278   3.888139
    14  H    3.481135   2.181288   2.764072   3.345954   3.096703
    15  H    2.773965   2.159948   3.497650   4.088127   4.191691
    16  H    2.777491   2.182463   2.905916   2.832974   2.694828
    17  H    1.090221   2.181296   2.813018   3.451270   4.611029
    18  H    1.091688   2.180534   2.863774   2.800714   3.696904
    19  H    1.091387   2.159180   3.503519   4.078516   4.875996
                    6          7          8          9         10
     6  C    0.000000
     7  N    3.830405   0.000000
     8  O    3.961580   2.866079   0.000000
     9  H    2.723526   2.075998   3.216643   0.000000
    10  H    2.141414   2.589467   4.194740   2.391792   0.000000
    11  H    3.861343   4.296491   2.283414   3.386262   4.957645
    12  H    4.567566   1.013357   3.119336   2.301404   3.449378
    13  H    4.222846   1.014340   2.537318   2.911920   3.102723
    14  H    1.091499   4.085224   4.428202   2.476643   2.514021
    15  H    1.091200   4.611649   4.882427   3.684586   2.454074
    16  H    1.091438   4.255913   3.590401   3.191201   3.064765
    17  H    3.479147   2.680473   3.461677   3.791422   2.467821
    18  H    2.816539   3.440330   2.747132   3.836535   3.059339
    19  H    2.732288   3.966576   4.324924   4.286126   2.481155
                   11         12         13         14         15
    11  H    0.000000
    12  H    4.386162   0.000000
    13  H    4.422840   1.621772   0.000000
    14  H    3.919043   4.650662   4.682227   0.000000
    15  H    4.866688   5.432719   4.949778   1.766431   0.000000
    16  H    3.210208   4.937133   4.490876   1.761726   1.761361
    17  H    5.146423   3.656152   2.264275   4.331870   3.753372
    18  H    4.031525   4.313654   3.075019   3.810812   3.187969
    19  H    5.415726   4.968046   3.817746   3.749549   2.534738
                   16         17         18         19
    16  H    0.000000
    17  H    3.804059   0.000000
    18  H    2.631128   1.767028   0.000000
    19  H    3.061673   1.758644   1.764584   0.000000
 Stoichiometry    C5H11NO2
 Framework group  C1[X(C5H11NO2)]
 Deg. of freedom    51
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.18D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.639760    0.584137    1.110557
      2          6           0        1.310612    0.014006   -0.268656
      3          6           0       -0.108060    0.405959   -0.756755
      4          6           0       -1.184071   -0.188475    0.144559
      5          8           0       -1.578202   -1.419243   -0.255187
      6          6           0        1.550309   -1.494532   -0.314629
      7          7           0       -0.225553    1.853842   -0.868439
      8          8           0       -1.649297    0.352803    1.115054
      9          1           0       -0.237834   -0.025399   -1.750522
     10          1           0        1.972519    0.490983   -0.996628
     11          1           0       -2.240025   -1.728348    0.384417
     12          1           0       -1.052677    2.098260   -1.400434
     13          1           0       -0.352008    2.257550    0.053469
     14          1           0        1.298171   -1.912990   -1.290687
     15          1           0        2.600947   -1.711329   -0.114938
     16          1           0        0.956373   -2.021608    0.434148
     17          1           0        1.551693    1.670626    1.129751
     18          1           0        0.982941    0.175809    1.881037
     19          1           0        2.667461    0.334501    1.380071
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           2.3816096           1.7859734           1.4243546
 Leave Link  202 at Thu Aug 12 20:32:01 2021, MaxMem=  5368709120 cpu:               0.1 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       9     10     11     12     13     14     15     16     17     18
 Centers:      19
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      2      3      4      6
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       7
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       5      8
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   270 symmetry adapted cartesian basis functions of A   symmetry.
 There are   254 symmetry adapted basis functions of A   symmetry.
   254 basis functions,   372 primitive gaussians,   270 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       411.0480391764 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141
 NAtoms=   19 NActive=   19 NUniq=   19 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D3(BJ) Dispersion energy=       -0.0288279819 Hartrees.
 Nuclear repulsion after empirical dispersion term =      411.0192111945 Hartrees.
 Leave Link  301 at Thu Aug 12 20:32:02 2021, MaxMem=  5368709120 cpu:               4.5 elap:               0.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   254 RedAO= T EigKep=  3.85D-05  NBF=   254
 NBsUse=   254 1.00D-06 EigRej= -1.00D+00 NBFU=   254
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   270   270   270   270   270 MxSgAt=    19 MxSgA2=    19.
 Leave Link  302 at Thu Aug 12 20:32:02 2021, MaxMem=  5368709120 cpu:               2.0 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 20:32:03 2021, MaxMem=  5368709120 cpu:               0.7 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "12_L-valine_conformer04_STD_B3LYPDBJ_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000   -0.000000   -0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 20:32:03 2021, MaxMem=  5368709120 cpu:               2.0 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368558415 LenY=  5368485074
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 990000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -402.135571034626    
 DIIS: error= 2.80D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -402.135571034626     IErMin= 1 ErrMin= 2.80D-03
 ErrMax= 2.80D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-03 BMatP= 8.59D-03
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.80D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.247 Goal=   None    Shift=    0.000
 GapD=    0.247 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=7.45D-03 MaxDP=5.11D-01              OVMax= 2.17D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.25D-03    CP:  1.09D+00
 E= -402.143110949948     Delta-E=       -0.007539915322 Rises=F Damp=F
 DIIS: error= 6.91D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -402.143110949948     IErMin= 2 ErrMin= 6.91D-04
 ErrMax= 6.91D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-04 BMatP= 8.59D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.91D-03
 Coeff-Com:  0.527D-01 0.947D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.523D-01 0.948D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=3.15D-04 MaxDP=1.13D-02 DE=-7.54D-03 OVMax= 6.79D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.49D-04    CP:  1.10D+00  1.03D+00
 E= -402.142980111892     Delta-E=        0.000130838056 Rises=F Damp=F
 DIIS: error= 9.68D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -402.143110949948     IErMin= 2 ErrMin= 6.91D-04
 ErrMax= 9.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-04 BMatP= 3.93D-04
 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01
 Coeff-Com: -0.156D-01 0.563D+00 0.453D+00
 Coeff-En:   0.000D+00 0.577D+00 0.423D+00
 Coeff:     -0.379D-02 0.573D+00 0.430D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.91D-04 MaxDP=1.98D-02 DE= 1.31D-04 OVMax= 3.93D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.14D-04    CP:  1.10D+00  1.04D+00  6.49D-01
 E= -402.143431941859     Delta-E=       -0.000451829967 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -402.143431941859     IErMin= 4 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 3.93D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03
 Coeff-Com: -0.101D-01 0.283D+00 0.231D+00 0.497D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.101D-01 0.282D+00 0.230D+00 0.497D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=3.38D-05 MaxDP=3.18D-03 DE=-4.52D-04 OVMax= 7.16D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.55D-05    CP:  1.10D+00  1.05D+00  6.23D-01  1.11D+00
 E= -402.143439956657     Delta-E=       -0.000008014798 Rises=F Damp=F
 DIIS: error= 4.72D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -402.143439956657     IErMin= 5 ErrMin= 4.72D-05
 ErrMax= 4.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-02 0.769D-01 0.627D-01 0.269D+00 0.595D+00
 Coeff:     -0.350D-02 0.769D-01 0.627D-01 0.269D+00 0.595D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=7.87D-06 MaxDP=2.65D-04 DE=-8.01D-06 OVMax= 4.42D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.22D-06    CP:  1.10D+00  1.05D+00  6.30D-01  1.12D+00  9.26D-01
 E= -402.143440631348     Delta-E=       -0.000000674691 Rises=F Damp=F
 DIIS: error= 2.72D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -402.143440631348     IErMin= 6 ErrMin= 2.72D-05
 ErrMax= 2.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-07 BMatP= 1.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.583D-03 0.253D-02 0.190D-02 0.960D-01 0.418D+00 0.482D+00
 Coeff:     -0.583D-03 0.253D-02 0.190D-02 0.960D-01 0.418D+00 0.482D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=4.03D-06 MaxDP=2.34D-04 DE=-6.75D-07 OVMax= 1.90D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.68D-06    CP:  1.10D+00  1.05D+00  6.32D-01  1.12D+00  9.21D-01
                    CP:  7.16D-01
 E= -402.143440973584     Delta-E=       -0.000000342236 Rises=F Damp=F
 DIIS: error= 3.18D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -402.143440973584     IErMin= 7 ErrMin= 3.18D-06
 ErrMax= 3.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-09 BMatP= 4.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.529D-04-0.356D-02-0.300D-02 0.267D-01 0.158D+00 0.224D+00
 Coeff-Com:  0.598D+00
 Coeff:     -0.529D-04-0.356D-02-0.300D-02 0.267D-01 0.158D+00 0.224D+00
 Coeff:      0.598D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=1.20D-04 DE=-3.42D-07 OVMax= 1.99D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.23D-07    CP:  1.10D+00  1.05D+00  6.32D-01  1.13D+00  9.35D-01
                    CP:  6.97D-01  8.53D-01
 E= -402.143440982041     Delta-E=       -0.000000008457 Rises=F Damp=F
 DIIS: error= 7.97D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -402.143440982041     IErMin= 8 ErrMin= 7.97D-07
 ErrMax= 7.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-10 BMatP= 9.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-04-0.145D-02-0.122D-02 0.383D-02 0.346D-01 0.569D-01
 Coeff-Com:  0.252D+00 0.655D+00
 Coeff:      0.105D-04-0.145D-02-0.122D-02 0.383D-02 0.346D-01 0.569D-01
 Coeff:      0.252D+00 0.655D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=3.00D-07 MaxDP=1.74D-05 DE=-8.46D-09 OVMax= 6.94D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.39D-07    CP:  1.10D+00  1.05D+00  6.32D-01  1.13D+00  9.35D-01
                    CP:  7.05D-01  8.67D-01  9.32D-01
 E= -402.143440982538     Delta-E=       -0.000000000497 Rises=F Damp=F
 DIIS: error= 3.55D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -402.143440982538     IErMin= 9 ErrMin= 3.55D-07
 ErrMax= 3.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 6.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-04-0.352D-03-0.292D-03-0.986D-03 0.675D-03 0.384D-02
 Coeff-Com:  0.578D-01 0.313D+00 0.626D+00
 Coeff:      0.124D-04-0.352D-03-0.292D-03-0.986D-03 0.675D-03 0.384D-02
 Coeff:      0.578D-01 0.313D+00 0.626D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=2.07D-05 DE=-4.97D-10 OVMax= 2.50D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.27D-08    CP:  1.10D+00  1.05D+00  6.32D-01  1.13D+00  9.37D-01
                    CP:  7.10D-01  8.87D-01  9.52D-01  7.10D-01
 E= -402.143440982628     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 6.19D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -402.143440982628     IErMin=10 ErrMin= 6.19D-08
 ErrMax= 6.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 8.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.414D-05-0.627D-04-0.497D-04-0.642D-03-0.155D-02-0.172D-02
 Coeff-Com:  0.108D-01 0.948D-01 0.270D+00 0.628D+00
 Coeff:      0.414D-05-0.627D-04-0.497D-04-0.642D-03-0.155D-02-0.172D-02
 Coeff:      0.108D-01 0.948D-01 0.270D+00 0.628D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=2.87D-08 MaxDP=1.68D-06 DE=-9.03D-11 OVMax= 7.09D-07

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.10D+00  1.05D+00  6.32D-01  1.13D+00  9.37D-01
                    CP:  7.09D-01  8.88D-01  9.58D-01  7.54D-01  8.81D-01
 E= -402.143440982617     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -402.143440982628     IErMin=11 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-13 BMatP= 4.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-05-0.349D-05-0.111D-05-0.242D-03-0.778D-03-0.124D-02
 Coeff-Com:  0.446D-03 0.190D-01 0.810D-01 0.315D+00 0.586D+00
 Coeff:      0.110D-05-0.349D-05-0.111D-05-0.242D-03-0.778D-03-0.124D-02
 Coeff:      0.446D-03 0.190D-01 0.810D-01 0.315D+00 0.586D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=1.54D-06 DE= 1.09D-11 OVMax= 1.71D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.21D-09    CP:  1.10D+00  1.05D+00  6.32D-01  1.13D+00  9.37D-01
                    CP:  7.09D-01  8.88D-01  9.60D-01  7.55D-01  9.32D-01
                    CP:  8.55D-01
 E= -402.143440982614     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 5.61D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=10 EnMin= -402.143440982628     IErMin=12 ErrMin= 5.61D-09
 ErrMax= 5.61D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-14 BMatP= 4.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.346D-07 0.552D-05 0.547D-05-0.440D-04-0.172D-03-0.403D-03
 Coeff-Com: -0.957D-03-0.171D-02 0.732D-02 0.739D-01 0.236D+00 0.686D+00
 Coeff:      0.346D-07 0.552D-05 0.547D-05-0.440D-04-0.172D-03-0.403D-03
 Coeff:     -0.957D-03-0.171D-02 0.732D-02 0.739D-01 0.236D+00 0.686D+00
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=2.24D-09 MaxDP=9.50D-08 DE= 3.41D-12 OVMax= 5.94D-08

 SCF Done:  E(RB3LYP) =  -402.143440983     A.U. after   12 cycles
            NFock= 12  Conv=0.22D-08     -V/T= 2.0104
 KE= 3.980142576398D+02 PE=-1.758890029705D+03 EE= 5.477131198877D+02
 Leave Link  502 at Thu Aug 12 20:32:50 2021, MaxMem=  5368709120 cpu:             375.3 elap:              47.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   254
 NBasis=   254 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    254 NOA=    32 NOB=    32 NVA=   222 NVB=   222

 **** Warning!!: The largest alpha MO coefficient is  0.31873857D+02

 Leave Link  801 at Thu Aug 12 20:32:50 2021, MaxMem=  5368709120 cpu:               0.3 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         5761 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          19
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 1.18D-13 8.33D-09 XBig12= 1.00D+00 2.53D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 1.18D-13 8.33D-09 XBig12= 2.19D-01 6.20D-02.
     11 vectors produced by pass  2 Test12= 1.18D-13 8.33D-09 XBig12= 3.15D-02 3.02D-02.
     11 vectors produced by pass  3 Test12= 1.18D-13 8.33D-09 XBig12= 2.02D-03 6.56D-03.
     11 vectors produced by pass  4 Test12= 1.18D-13 8.33D-09 XBig12= 6.90D-05 1.54D-03.
     11 vectors produced by pass  5 Test12= 1.18D-13 8.33D-09 XBig12= 1.65D-06 2.26D-04.
     11 vectors produced by pass  6 Test12= 1.18D-13 8.33D-09 XBig12= 2.97D-08 2.65D-05.
     11 vectors produced by pass  7 Test12= 1.18D-13 8.33D-09 XBig12= 2.70D-10 4.74D-06.
      9 vectors produced by pass  8 Test12= 1.18D-13 8.33D-09 XBig12= 1.65D-12 4.24D-07.
      4 vectors produced by pass  9 Test12= 1.18D-13 8.33D-09 XBig12= 1.01D-14 2.47D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 4.97D-14
 Solved reduced A of dimension   101 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.820628D+02
      2  0.912709D+00  0.833682D+02
      3 -0.147096D+01  0.170031D+01  0.741025D+02
 Isotropic polarizability for W=    0.088559       79.84 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.739753D+02 -0.270253D+02  0.275256D+02
      2  -0.383269D+02  0.112505D+02 -0.230495D+02
      3  -0.356485D+02  0.157748D+02 -0.447611D+01
      4  -0.188570D+02  0.315050D+02  0.546277D+01
      5   0.206409D+02  0.489322D+01  0.386836D+02
      6   0.987243D+01 -0.141803D+02  0.773327D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.191538D+01 -0.356433D+01 -0.818413D+00
      2   0.151489D+02 -0.250568D+01  0.251632D+02
      3   0.124843D+02 -0.266229D+02  0.289386D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.569550D+00  0.886923D+01  0.804152D+01
      2   0.688470D+01 -0.440966D+01  0.743321D+02
      3   0.816829D+01 -0.698319D+02  0.497921D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1   0.517023D-01 -0.926899D+00 -0.890245D+00
      2  -0.926899D+00 -0.613175D+00  0.927466D+00
      3  -0.890245D+00  0.927466D+00 -0.965729D+00
 OR G Eigenvalues:    -1.7432    -1.1713     1.3873  Iso=     0.5091
 Eigenvectors:
   (1)   0.101131  -0.580306   0.808095
   (2)   0.713781   0.608142   0.347389
   (3)   0.693029  -0.541671  -0.475714
 w=    0.088559 a.u., Optical Rotation Beta=      0.5091 au.
 Molar Mass =    117.1474 grams/mole, [Alpha] ( 5145.0 A) =      220.35 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   32385 ScalPx= 1.26D+02
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   32385 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.93D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.97D-14 2.78D-09 XBig12= 1.00D+00 5.28D-01.
     30 vectors produced by pass  1 Test12= 1.97D-14 2.78D-09 XBig12= 6.02D-02 4.82D-02.
     30 vectors produced by pass  2 Test12= 1.97D-14 2.78D-09 XBig12= 7.50D-04 6.23D-03.
     30 vectors produced by pass  3 Test12= 1.97D-14 2.78D-09 XBig12= 6.56D-06 3.49D-04.
     30 vectors produced by pass  4 Test12= 1.97D-14 2.78D-09 XBig12= 5.38D-08 2.29D-05.
     30 vectors produced by pass  5 Test12= 1.97D-14 2.78D-09 XBig12= 2.15D-10 1.37D-06.
     30 vectors produced by pass  6 Test12= 1.97D-14 2.78D-09 XBig12= 4.05D-13 6.27D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15
 Solved reduced A of dimension   210 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   32385 ScalPx= 4.30D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   32385 ScalPx= 4.30D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   32385 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 2.37D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.820628D+02  0.912709D+00 -0.147096D+01
      2   0.912709D+00  0.833682D+02  0.170031D+01
      3  -0.147096D+01  0.170031D+01  0.741025D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.191538D+01 -0.356433D+01 -0.818413D+00
      2   0.151489D+02 -0.250568D+01  0.251632D+02
      3   0.124843D+02 -0.266229D+02  0.289386D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.739753D+02 -0.270253D+02  0.275256D+02
      2  -0.383269D+02  0.112505D+02 -0.230495D+02
      3  -0.356485D+02  0.157748D+02 -0.447611D+01
      4  -0.188570D+02  0.315050D+02  0.546277D+01
      5   0.206409D+02  0.489322D+01  0.386836D+02
      6   0.987243D+01 -0.141803D+02  0.773327D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.646875D+01  0.213665D+01 -0.381989D+01  0.267234D+01  0.960463D+00
      2   0.213665D+01  0.109538D+01  0.151491D-01  0.960463D+00 -0.652433D+01
      3  -0.381989D+01  0.151491D-01  0.186472D+01  0.232375D+00 -0.952111D+00
                 6             7             8             9            10 
      1   0.232375D+00 -0.284898D+01  0.726674D-01  0.239167D+01  0.577499D+01
      2  -0.952111D+00  0.726674D-01 -0.452118D-01  0.308397D+01 -0.346817D+01
      3   0.265436D+01  0.239167D+01  0.308397D+01  0.407473D+00  0.323744D+01
                11            12            13            14            15 
      1  -0.346817D+01  0.323744D+01 -0.504351D+01 -0.205880D+01  0.879419D+00
      2  -0.109977D+01  0.236280D+00 -0.205880D+01  0.379969D+01  0.109248D+01
      3   0.236280D+00 -0.279850D+01  0.879419D+00  0.109248D+01 -0.390819D+01
                16            17            18            19            20 
      1   0.623309D+01  0.278849D+00 -0.342986D+01 -0.580876D+01  0.491835D+01
      2   0.278849D+00  0.115360D+01 -0.436481D+01  0.491835D+01  0.182598D+01
      3  -0.342986D+01 -0.436481D+01 -0.686039D+00 -0.212711D+01 -0.996482D+00
                21            22            23            24            25 
      1  -0.212711D+01  0.271950D+01  0.141444D+01 -0.134012D+00 -0.333944D+01
      2  -0.996482D+00  0.141444D+01 -0.120917D+01  0.673060D+00 -0.154253D+01
      3   0.109648D+01 -0.134012D+00  0.673060D+00  0.308583D+01  0.152381D+01
                26            27            28            29            30 
      1  -0.154253D+01  0.152381D+01 -0.246987D+00 -0.257907D+01  0.894788D-01
      2  -0.113669D+01  0.353047D+01 -0.257907D+01  0.869071D+00  0.124764D+01
      3   0.353047D+01  0.406697D+01  0.894788D-01  0.124764D+01  0.409510D+00
                31            32            33            34            35 
      1  -0.257324D+01 -0.107238D+01  0.263133D+01 -0.296905D+01  0.189133D+01
      2  -0.107238D+01 -0.845028D+00  0.127272D+01  0.189133D+01  0.287721D+00
      3   0.263133D+01  0.127272D+01 -0.312791D+01  0.107507D+01 -0.226854D+01
                36            37            38            39            40 
      1   0.107507D+01  0.337775D+01  0.152046D+01 -0.287612D+01  0.864292D+00
      2  -0.226854D+01  0.152046D+01  0.219000D+01 -0.166716D+01  0.152155D+01
      3  -0.328857D+01 -0.287612D+01 -0.166716D+01  0.100999D+01 -0.215402D+01
                41            42            43            44            45 
      1   0.152155D+01 -0.215402D+01 -0.417666D+01 -0.322870D+01  0.527844D+00
      2  -0.287449D+01 -0.251186D+01 -0.322870D+01 -0.436627D+01 -0.112718D+00
      3  -0.251186D+01  0.496027D+00  0.527844D+00 -0.112718D+00 -0.257165D+01
                46            47            48            49            50 
      1  -0.656655D+01  0.327089D+01 -0.210186D+01  0.227082D+01  0.195768D+01
      2   0.327089D+01  0.149754D+01  0.832331D-01  0.195768D+01 -0.282163D+01
      3  -0.210186D+01  0.832331D-01  0.272271D+01 -0.236524D+00 -0.422136D+00
                51            52            53            54            55 
      1  -0.236524D+00 -0.256629D+01 -0.226095D-01  0.237344D+01  0.470786D+01
      2  -0.422136D+00 -0.226095D-01  0.140366D+00  0.451589D+01 -0.229383D+01
      3   0.381422D+01  0.237344D+01  0.451589D+01  0.318519D+01  0.250645D+01
                56            57            58            59            60 
      1  -0.229383D+01  0.250645D+01 -0.120252D+01  0.528049D+00 -0.431373D+00
      2   0.178443D+01 -0.391159D+00  0.528049D+00  0.298319D+01 -0.147524D+01
      3  -0.391159D+00  0.180856D+01 -0.431373D+00 -0.147524D+01 -0.137920D+01
                61            62            63            64            65 
      1   0.260809D+01 -0.596993D+00  0.176677D+01 -0.373945D+01  0.187138D+01
      2  -0.596993D+00 -0.216395D+01 -0.103164D+01  0.187138D+01 -0.195744D+01
      3   0.176677D+01 -0.103164D+01 -0.310399D+01  0.299667D+01 -0.664629D+00
                66            67            68            69            70 
      1   0.299667D+01  0.321810D+01 -0.118194D+01 -0.134372D+01  0.508908D+01
      2  -0.664629D+00 -0.118194D+01  0.392407D+01  0.155521D+01 -0.450551D+00
      3  -0.190842D+01 -0.134372D+01  0.155521D+01  0.256906D+01 -0.300115D+01
                71            72            73            74            75 
      1  -0.450551D+00 -0.300115D+01  0.362484D+00 -0.784375D+00 -0.105034D+01
      2   0.333650D+01  0.187602D+01 -0.784375D+00 -0.240535D+00 -0.468430D-01
      3   0.187602D+01  0.790894D+01 -0.105034D+01 -0.468430D-01 -0.628717D+00
                76            77            78            79            80 
      1  -0.117226D+01 -0.305983D+00 -0.170471D+00 -0.104523D+01  0.132662D+00
      2  -0.305983D+00 -0.872404D+00 -0.158039D+01  0.132662D+00 -0.170249D+01
      3  -0.170471D+00 -0.158039D+01 -0.202826D+01 -0.934965D+00 -0.158907D+01
                81            82            83            84            85 
      1  -0.934965D+00  0.326729D+01  0.159898D+01 -0.259138D+01  0.264678D+01
      2  -0.158907D+01  0.159898D+01  0.170923D+01 -0.742458D+00  0.173912D+01
      3  -0.764807D+01 -0.259138D+01 -0.742458D+00  0.265428D+01 -0.955291D+00
                86            87            88            89            90 
      1   0.173912D+01 -0.955291D+00 -0.376903D+01 -0.733976D+00  0.285556D+01
      2   0.144164D+01 -0.151485D+01 -0.733976D+00 -0.181616D+01  0.187108D+01
      3  -0.151485D+01  0.199066D+01  0.285556D+01  0.187108D+01 -0.404465D+01
                91            92            93            94            95 
      1  -0.553607D+01 -0.399158D+01  0.169667D+01 -0.239392D+01 -0.257010D+01
      2  -0.399158D+01 -0.414529D+01  0.129391D+01 -0.257010D+01 -0.404994D+01
      3   0.169667D+01  0.129391D+01 -0.151329D+01  0.859746D+00  0.919209D+00
                96            97            98            99           100 
      1   0.859746D+00  0.355143D+01  0.283787D+01 -0.214967D+01 -0.490055D+01
      2   0.919209D+00  0.283787D+01  0.325108D+01 -0.184225D+01  0.314821D+01
      3  -0.103306D+01 -0.214967D+01 -0.184225D+01  0.174941D+01 -0.281540D+01
               101           102           103           104           105 
      1   0.314821D+01 -0.281540D+01  0.189468D+01 -0.164060D+01  0.811709D+00
      2  -0.274999D+01  0.162729D+01 -0.164060D+01  0.227772D+01 -0.100536D+01
      3   0.162729D+01 -0.215480D+01  0.811709D+00 -0.100536D+01  0.838446D+00
               106           107           108           109           110 
      1  -0.339085D+01  0.151747D+01 -0.219613D+01 -0.156825D+00  0.703307D+00
      2   0.151747D+01 -0.197377D+01  0.160130D+01  0.703307D+00 -0.518602D+00
      3  -0.219613D+01  0.160130D+01 -0.248282D+01  0.164630D+00 -0.439411D+00
               111           112           113           114           115 
      1   0.164630D+00  0.818390D+00 -0.413068D+00 -0.486932D+00  0.114983D+01
      2  -0.439411D+00 -0.413068D+00  0.279783D+01  0.117132D+01 -0.524617D+00
      3  -0.506362D-01 -0.486932D+00  0.117132D+01  0.183309D+01 -0.796027D-01
               116           117           118           119           120 
      1  -0.524617D+00 -0.796027D-01  0.569657D-01 -0.865506D+00 -0.782394D+00
      2   0.326137D+01  0.180712D+01 -0.865506D+00 -0.951208D+00 -0.512955D+00
      3   0.180712D+01  0.352757D+01 -0.782394D+00 -0.512955D+00 -0.114552D+01
               121           122           123           124           125 
      1  -0.643867D+00 -0.320363D+00 -0.104201D+00 -0.117867D+01  0.117990D+00
      2  -0.320363D+00 -0.237137D+01 -0.204576D+01  0.117990D+00 -0.339219D+01
      3  -0.104201D+00 -0.204576D+01 -0.239313D+01 -0.574122D+00 -0.348402D+01
               126           127           128           129           130 
      1  -0.574122D+00  0.923706D+01 -0.349591D+01  0.898573D+00 -0.168775D+01
      2  -0.348402D+01 -0.349591D+01  0.269733D+01 -0.143262D+00  0.161117D+01
      3  -0.643677D+01  0.898573D+00 -0.143262D+00  0.104477D+01 -0.112341D+00
               131           132           133           134           135 
      1   0.161117D+01 -0.112341D+00  0.129584D+01 -0.493806D+00  0.100007D+01
      2  -0.112301D+01  0.225910D+00 -0.493806D+00  0.573701D+00 -0.928123D+00
      3   0.225910D+00 -0.489892D+00  0.100007D+01 -0.928123D+00  0.148872D+00
               136           137           138           139           140 
      1  -0.151897D+01 -0.112471D+01  0.121186D+01 -0.105514D+01 -0.940085D+00
      2  -0.112471D+01 -0.203692D+01  0.739644D+00 -0.940085D+00 -0.289299D+01
      3   0.121186D+01  0.739644D+00 -0.163704D+01  0.503631D+00  0.141232D+01
               141           142           143           144           145 
      1   0.503631D+00  0.164958D+01  0.459501D+00 -0.117488D+01  0.588764D+00
      2   0.141232D+01  0.459501D+00  0.271574D+01 -0.210733D+01  0.879375D+00
      3  -0.168603D+01 -0.117488D+01 -0.210733D+01  0.257322D+01  0.428946D+00
               146           147           148           149           150 
      1   0.879375D+00  0.428946D+00  0.137680D+01  0.301052D+00  0.538400D+00
      2  -0.137104D+00 -0.495369D-02  0.301052D+00  0.870883D+01  0.162100D+01
      3  -0.495369D-02 -0.379979D+00  0.538400D+00  0.162100D+01  0.173513D+01
               151           152           153           154           155 
      1   0.606715D-01  0.722818D-01 -0.336779D+00 -0.165823D+01 -0.781203D+00
      2   0.722818D-01  0.615066D+00  0.796087D+00 -0.781203D+00 -0.106657D+01
      3  -0.336779D+00  0.796087D+00  0.302424D+00  0.147900D+01  0.385020D+00
               156           157           158           159           160 
      1   0.147900D+01 -0.115369D+01 -0.630989D+00  0.269498D+00  0.168561D+01
      2   0.385020D+00 -0.630989D+00 -0.466526D+00  0.107984D+01  0.351169D+00
      3  -0.267739D+01  0.269498D+00  0.107984D+01 -0.205159D+01 -0.129688D+01
               161           162           163           164           165 
      1   0.351169D+00 -0.129688D+01  0.922797D+01 -0.663240D+00  0.345477D+01
      2   0.104815D+01 -0.918261D+00 -0.663240D+00  0.123447D+01 -0.188531D-01
      3  -0.918261D+00  0.492300D+01  0.345477D+01 -0.188531D-01  0.228328D+01
               166           167           168           169           170 
      1  -0.155581D+01  0.110078D+01 -0.597217D+00  0.196095D+01 -0.138015D+00
      2   0.110078D+01  0.117911D+00  0.484634D+00 -0.138015D+00  0.213437D+00
      3  -0.597217D+00  0.484634D+00 -0.919578D+00  0.165979D+01 -0.435197D+00
               171 
      1   0.165979D+01
      2  -0.435197D+00
      3   0.146949D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.605952D+01  0.159601D+01 -0.121713D+01  0.333521D+00 -0.106563D+02
      2   0.248754D+00 -0.231966D+01  0.129645D+02 -0.255262D+01 -0.336864D+01
      3  -0.869576D+01 -0.294296D+01 -0.326242D+01  0.166841D+01  0.129286D+02
                 6             7             8             9            10 
      1  -0.700963D+01 -0.131674D+01 -0.651263D+00  0.353563D+01  0.155557D+01
      2   0.502368D+01  0.710092D+01  0.598294D+01 -0.242973D+01  0.112208D+02
      3   0.191400D+01 -0.231172D+01 -0.280295D+00 -0.390651D+01  0.489595D+01
                11            12            13            14            15 
      1  -0.223902D+00 -0.299584D+00 -0.157923D+01 -0.760653D+00 -0.359804D+01
      2   0.666481D-01  0.121099D+00 -0.384131D+01  0.933391D+00 -0.399193D+01
      3  -0.858929D+00 -0.208095D+01  0.570726D+01 -0.675230D+01  0.773618D+00
                16            17            18            19            20 
      1  -0.627781D+00  0.307893D+01  0.119022D+01 -0.371047D+01 -0.303572D+01
      2  -0.329408D+01 -0.441285D+01 -0.292731D+01 -0.677460D+01  0.388424D+00
      3   0.320381D+01  0.189014D+00  0.515830D+01 -0.105962D+01 -0.217923D+01
                21            22            23            24            25 
      1  -0.231532D+00 -0.742741D+00  0.497700D+01 -0.327795D+01  0.432476D+00
      2   0.168163D+01  0.148993D+01 -0.116090D+01  0.218291D+01 -0.101606D+02
      3   0.204571D+01  0.307566D+01 -0.113639D+01  0.143837D+01 -0.187340D+01
                26            27            28            29            30 
      1   0.338825D+01 -0.508306D+01  0.136738D+01  0.486759D+01  0.273286D+01
      2   0.402670D-01 -0.753254D-01 -0.954607D+01 -0.371183D+01  0.216797D+01
      3   0.108920D+01  0.462262D+00 -0.838444D+01 -0.397955D+01  0.651749D+00
                31            32            33            34            35 
      1   0.263958D+01 -0.620351D+01 -0.126316D+01  0.118503D+01  0.432495D+00
      2   0.229580D+01  0.229719D+01 -0.140663D+01 -0.496785D+01 -0.191573D+01
      3   0.202857D+01  0.534168D+01 -0.529480D+01 -0.644931D+01 -0.129713D+02
                36            37            38            39            40 
      1   0.419355D+01 -0.319722D+01 -0.918216D+00  0.168023D-01 -0.788569D+00
      2   0.119865D+02  0.486804D+01  0.393120D+01 -0.355945D+00 -0.882948D+00
      3   0.109454D+00 -0.634004D+00  0.543889D+00  0.437486D+00  0.601554D+01
                41            42            43            44            45 
      1   0.251777D+00 -0.462534D+01  0.366418D+01  0.468379D+01 -0.539040D+01
      2   0.358097D+01  0.543170D+00 -0.477503D+01  0.477807D+00  0.516090D+01
      3  -0.615111D+01 -0.192464D+01  0.166429D+01 -0.686562D+00 -0.291075D+01
                46            47            48            49            50 
      1  -0.527699D+01 -0.558816D+00  0.518867D+01 -0.980825D+00  0.989418D+00
      2  -0.668302D+01  0.827363D+00  0.569806D+01  0.311452D+00  0.248066D+00
      3   0.570005D+01 -0.130531D+02  0.357364D+01 -0.647169D+01  0.203164D+01
                51            52            53            54            55 
      1   0.572505D+01  0.321125D+01  0.122458D+02  0.503911D+01 -0.344483D+01
      2   0.622612D+01  0.121530D+01  0.794543D+01  0.600810D+01  0.594866D+01
      3   0.819388D+00  0.449548D+01  0.259881D-01 -0.128048D+02  0.106020D+02
                56            57            58            59            60 
      1   0.109156D+01 -0.604024D+01  0.476690D-01 -0.156866D+01  0.393960D+00
      2  -0.113535D+01  0.477960D+01  0.615382D-01  0.215103D+01 -0.447175D+00
      3  -0.102724D+02  0.637434D+01  0.176218D+01  0.301862D+01 -0.113269D+01
                61            62            63            64            65 
      1  -0.508092D+01  0.102155D+02  0.947511D+01  0.478185D+00 -0.413820D+01
      2   0.244069D+00  0.759484D+00  0.198856D+01  0.142279D+00  0.229749D+01
      3   0.396047D+01 -0.197069D+01  0.464097D+01  0.307070D+01 -0.574955D+01
                66            67            68            69            70 
      1   0.245617D+00 -0.100552D+01  0.309280D+01 -0.126250D+01 -0.283757D+00
      2   0.525970D+01  0.692026D+00 -0.462107D+01 -0.211535D+01 -0.211405D+01
      3  -0.126477D+01  0.213228D+01  0.484126D+01  0.442140D+01  0.547648D+01
                71            72            73            74            75 
      1   0.721733D+01  0.783852D-01  0.118370D+01  0.436189D+00  0.407659D+00
      2  -0.314853D+01 -0.140167D+02  0.116559D+00 -0.510494D+00 -0.223363D+00
      3   0.934086D+01  0.235988D+01  0.218254D-01 -0.116775D+01 -0.847526D+00
                76            77            78            79            80 
      1   0.181188D+00  0.202702D+01  0.124847D+01 -0.140348D+00  0.503759D+01
      2  -0.162252D+01 -0.109049D+00 -0.166479D+00 -0.287510D+01  0.338853D+00
      3   0.129136D+01 -0.430263D+00 -0.740313D+00  0.502251D+00 -0.427632D+00
                81            82            83            84            85 
      1   0.307032D+01 -0.670503D+00 -0.169531D+01 -0.262762D+00 -0.365004D+00
      2  -0.119040D+00 -0.117412D+01 -0.504218D-01  0.396957D+01  0.183953D+01
      3  -0.107901D+01 -0.145538D+01 -0.391537D+01  0.662366D+00  0.732220D+00
                86            87            88            89            90 
      1  -0.903485D+00 -0.806893D+00 -0.184704D+00  0.245051D+01 -0.209880D+00
      2  -0.978836D+00  0.283874D+01 -0.126275D+01  0.239789D+01 -0.433627D+01
      3  -0.234482D+01  0.176552D+01 -0.141821D+01  0.318014D+01 -0.178228D+01
                91            92            93            94            95 
      1   0.352040D+01  0.224689D+01 -0.335378D+01  0.254665D+01  0.258526D+01
      2  -0.284746D+01 -0.303941D+01  0.372512D+01 -0.204022D+01 -0.280164D+01
      3   0.185234D+01 -0.274867D+01 -0.739190D+00  0.751602D+00 -0.298290D+01
                96            97            98            99           100 
      1  -0.231145D+01 -0.314963D+01 -0.174129D+01  0.337380D+01  0.312538D+01
      2   0.275068D+01  0.308959D+01  0.346100D+01 -0.461874D+01 -0.555778D+01
      3   0.362008D+00 -0.765914D+00  0.295722D+01 -0.530599D+00 -0.109630D+02
               101           102           103           104           105 
      1   0.587588D-01  0.395542D+01 -0.251523D+00 -0.324646D+00 -0.142587D+01
      2   0.238621D+01 -0.608325D+00  0.183083D+01 -0.142335D+01  0.208678D+00
      3   0.438832D+01 -0.613683D+01  0.514170D+01 -0.243173D+01  0.157579D+01
               106           107           108           109           110 
      1   0.311065D+01 -0.330572D+00  0.297856D+01 -0.131589D+01  0.103667D+01
      2  -0.390550D+01  0.104248D+01 -0.104976D+01 -0.227476D+00  0.435851D+00
      3  -0.793804D+01  0.227158D+01 -0.439428D+01 -0.193592D+00 -0.861423D-01
               111           112           113           114           115 
      1   0.114234D+01  0.140777D+01 -0.575476D+01 -0.601780D+01  0.107660D+01
      2   0.372391D-01  0.434793D+00 -0.108944D+01 -0.108233D+01 -0.141352D+01
      3   0.100010D+01  0.188289D+01 -0.715870D+00 -0.352478D+00  0.401066D+01
               116           117           118           119           120 
      1  -0.610510D+01 -0.127316D+02 -0.732937D+00  0.226394D+00 -0.238391D+01
      2  -0.123223D+01 -0.144086D+01 -0.167835D+01 -0.107926D+01 -0.154409D+01
      3   0.460167D-01 -0.174231D-01  0.231966D+01  0.226292D+01  0.204379D+01
               121           122           123           124           125 
      1  -0.303556D-01 -0.181837D+01 -0.491490D+01 -0.170430D+01 -0.166347D+01
      2  -0.110200D+01 -0.347375D+01 -0.386309D+01 -0.415841D+01 -0.506078D+01
      3   0.334334D+01  0.436945D+01  0.391758D+01  0.308264D+01  0.548212D+01
               126           127           128           129           130 
      1  -0.107398D+02  0.314724D+01 -0.924069D+00  0.277103D+01 -0.102132D+01
      2  -0.102990D+02  0.483876D+01 -0.121293D+01  0.485078D+01 -0.632792D+00
      3   0.756374D+01 -0.108046D+02 -0.216410D+01 -0.168432D+01  0.211245D+01
               131           132           133           134           135 
      1   0.824838D+00 -0.189684D+01  0.155773D+01 -0.716715D+00  0.844625D+00
      2   0.121847D+01 -0.142823D+01  0.124236D+01 -0.169211D+01  0.983096D+00
      3  -0.575622D+00 -0.326217D+00 -0.191425D+01 -0.744102D+00  0.491721D+00
               136           137           138           139           140 
      1   0.288149D+01  0.131509D+01 -0.415719D+01  0.161005D+01  0.321431D+01
      2   0.286609D+01  0.940220D+00 -0.156026D+01  0.132067D+01  0.216681D+01
      3   0.709329D+01  0.475517D+01 -0.404632D+01  0.615557D+01  0.647584D+01
               141           142           143           144           145 
      1  -0.522160D+01 -0.271447D+01 -0.264808D+01  0.617004D+01  0.813342D+00
      2  -0.223952D+01 -0.369114D+01 -0.322959D+01  0.343111D+01  0.107451D+01
      3  -0.416080D+01 -0.540678D+01 -0.520958D+01  0.638420D+01 -0.136705D+01
               146           147           148           149           150 
      1  -0.102377D+01  0.739234D+00 -0.134479D+01  0.116553D+02 -0.257748D+01
      2  -0.101190D+01 -0.565936D+00 -0.159956D+01  0.356853D+01  0.266183D+01
      3   0.695949D+00  0.515156D-01  0.419440D+01 -0.160316D+02 -0.149921D+01
               151           152           153           154           155 
      1   0.877222D+00  0.785031D+00  0.865828D+00 -0.240204D+01 -0.291706D+01
      2  -0.185867D+01  0.134566D+01  0.526419D+00  0.830848D+01  0.240949D+01
      3  -0.275247D+00 -0.578724D+00 -0.208479D+01  0.430285D+00  0.426746D+00
               156           157           158           159           160 
      1   0.198200D+01 -0.117324D+01 -0.191837D+01  0.164545D+01  0.194400D+01
      2  -0.627242D+01  0.298399D+01  0.298503D+01 -0.395804D+01 -0.799721D+01
      3   0.513235D+00  0.150099D+01  0.629937D-01 -0.147828D+01  0.309877D+00
               161           162           163           164           165 
      1   0.438222D+01 -0.452024D+01 -0.338134D+01  0.255991D+01 -0.123552D+01
      2  -0.279789D+01  0.106636D+02 -0.587890D+01  0.123884D+01  0.292762D+01
      3  -0.803155D+00  0.430349D+00  0.711480D+01 -0.564019D+01  0.185799D+01
               166           167           168           169           170 
      1   0.125153D+01 -0.559480D+00  0.143920D+00 -0.139993D+01  0.162386D+01
      2   0.101341D+01 -0.122810D+00 -0.173704D+01 -0.144866D+01 -0.759145D+00
      3  -0.199438D+01  0.939558D+00 -0.813643D+00  0.164691D+01 -0.910128D+00
               171 
      1  -0.128988D+01
      2   0.129987D+01
      3   0.190958D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.281676D+02  0.935383D+01 -0.236355D+02  0.115655D+02  0.115454D+02
      2   0.238949D+02 -0.319581D+01  0.506245D+01 -0.581363D+01 -0.173004D+02
      3   0.427264D+01 -0.615802D+01  0.185731D+02 -0.575191D+01  0.575499D+01
      4   0.385013D+01  0.509285D+01 -0.146994D+01  0.434742D+01 -0.206931D+02
      5  -0.253504D+02  0.503747D+01 -0.397057D+01  0.722078D+01 -0.155565D+01
      6   0.208702D+01  0.265628D+01 -0.130310D+00  0.146321D+01 -0.108771D+02
                 6             7             8             9            10 
      1  -0.189428D+01 -0.180667D+02 -0.279059D+01  0.622973D+01  0.757145D+01
      2  -0.830072D+01  0.405864D+01 -0.603560D+01 -0.113912D+01 -0.329332D+01
      3   0.101950D+02  0.140080D+02  0.882619D+01 -0.509061D+01 -0.427813D+01
      4  -0.273831D+01 -0.415588D+00  0.295036D+00  0.111454D+02 -0.126913D+02
      5   0.694004D+01 -0.133857D+01  0.838044D+01  0.660300D+01  0.174956D+02
      6   0.530112D+00  0.160070D+01  0.496651D+00  0.750443D+01  0.613510D+01
                11            12            13            14            15 
      1  -0.120675D+02  0.129093D+02 -0.101910D+02 -0.308219D+01  0.327035D+01
      2   0.109455D+02 -0.785558D+01  0.110387D+02 -0.244401D+01 -0.142645D+01
      3   0.112208D+01 -0.505377D+01 -0.847723D+00  0.552620D+01 -0.184390D+01
      4  -0.258742D+01  0.250146D+01 -0.424399D+01  0.110719D+02  0.448172D+01
      5   0.294333D+01 -0.101304D+02 -0.824149D-02  0.726045D+01 -0.121985D+02
      6  -0.581085D+00 -0.957588D+00  0.127223D+01 -0.231953D+01 -0.925142D+00
                16            17            18            19            20 
      1   0.116672D+02  0.128204D+01 -0.123825D+02 -0.110806D+02 -0.577776D+01
      2  -0.817135D+01 -0.292602D+01  0.892511D+01  0.819191D+01  0.585798D+01
      3  -0.349584D+01  0.164398D+01  0.345740D+01  0.288872D+01 -0.802210D-01
      4  -0.174720D+01 -0.655106D+00 -0.120943D+02 -0.268892D+00 -0.470502D+01
      5  -0.110111D+02 -0.126485D+02  0.200757D+01 -0.619626D+01  0.989861D-01
      6  -0.218634D+01  0.106665D+01  0.118567D+01 -0.680085D+01 -0.345348D+01
                21            22            23            24            25 
      1   0.310301D+01  0.249193D+01  0.744373D+01  0.338656D+01  0.996152D+00
      2   0.174255D+01 -0.104958D+01 -0.917212D+01  0.629427D+01  0.197977D+01
      3  -0.484556D+01 -0.144234D+01  0.172839D+01 -0.968083D+01 -0.297592D+01
      4   0.520651D+00 -0.870807D+01 -0.271088D+01  0.139388D+01  0.668806D+01
      5   0.250591D+00  0.484951D+01 -0.131535D+01  0.637034D+00  0.159343D+01
      6   0.131591D+01  0.187772D+01  0.767607D+01 -0.649801D+01 -0.837594D+00
                26            27            28            29            30 
      1   0.664536D+01  0.808748D+01 -0.752011D+00  0.197428D+01 -0.766277D+00
      2   0.514420D+01  0.100619D+02  0.195525D+01 -0.215396D+01 -0.772823D+01
      3  -0.117896D+02 -0.181493D+02 -0.120324D+01  0.179680D+00  0.849451D+01
      4   0.380534D+01 -0.229429D+01  0.558078D+01 -0.303804D+00 -0.876968D+01
      5  -0.208654D+01 -0.468236D+01  0.463314D+01 -0.751696D+01 -0.370809D+01
      6   0.519197D+00 -0.432905D+01 -0.403842D+01 -0.246270D+01  0.226419D+01
                31            32            33            34            35 
      1   0.751256D+01  0.627210D+01 -0.727805D+01  0.100106D+02 -0.368593D+01
      2  -0.701576D+01 -0.106659D+02  0.100967D+02 -0.971089D+01 -0.286498D+01
      3  -0.496794D+00  0.439385D+01 -0.281864D+01 -0.299719D+00  0.655091D+01
      4  -0.239956D+01 -0.416040D+00 -0.575809D+01 -0.126107D+02  0.395361D+01
      5  -0.193001D+02 -0.527853D+01  0.482571D+01 -0.117604D+02  0.458116D+01
      6  -0.537598D+01 -0.807133D+01 -0.114117D+01  0.120839D+00 -0.226534D+01
                36            37            38            39            40 
      1  -0.167144D+01 -0.252155D+01 -0.162918D+01  0.836643D+01 -0.456464D+01
      2   0.957900D+01 -0.664021D+00 -0.173192D+01 -0.181902D+01  0.250124D+01
      3  -0.790756D+01  0.318557D+01  0.336110D+01 -0.654741D+01  0.206340D+01
      4   0.655423D+01 -0.903920D+01 -0.513056D+01  0.127560D+02  0.277664D+01
      5   0.186814D+02  0.130946D+02  0.884808D+01  0.162466D+01  0.120278D+02
      6  -0.397883D+01  0.870490D+01  0.791668D+01 -0.203374D+01  0.734295D+01
                41            42            43            44            45 
      1  -0.168733D+02  0.372028D+01  0.125041D+02  0.668933D+01 -0.482850D+01
      2   0.254870D+02  0.554561D+00 -0.172540D+01  0.312050D+01 -0.548813D+00
      3  -0.861365D+01 -0.427484D+01 -0.107787D+02 -0.980983D+01  0.537731D+01
      4   0.806421D+01  0.113617D+02  0.200958D+02  0.180364D+02 -0.150814D+01
      5   0.118332D+02  0.205149D+01  0.255233D+01  0.215516D+01  0.111742D+02
      6   0.984728D+01  0.597257D+01 -0.165288D+01  0.669517D+01  0.880822D+01
                46            47            48            49            50 
      1  -0.271688D+02  0.215277D+02 -0.850753D+01  0.143865D+02  0.149120D+01
      2   0.660058D+01 -0.149235D+02  0.749163D+01 -0.118151D+02  0.923702D+01
      3   0.205682D+02 -0.660418D+01  0.101589D+01 -0.257146D+01 -0.107282D+02
      4   0.272779D+02 -0.660318D+01  0.646347D+01 -0.324459D+01 -0.125309D+02
      5  -0.560776D+01  0.528253D+00  0.813402D+01  0.488437D+00 -0.371784D+01
      6   0.520209D+01  0.162990D+01 -0.109830D+02  0.165945D+00  0.247470D+01
                51            52            53            54            55 
      1   0.151009D+01 -0.100467D+02  0.288627D+01  0.214862D+02  0.786119D+01
      2   0.435052D+01  0.729640D+01  0.456847D+01 -0.142194D+02 -0.372328D+01
      3  -0.586061D+01  0.275029D+01 -0.745473D+01 -0.726681D+01 -0.413790D+01
      4  -0.756829D+00  0.778923D+01  0.149590D+01  0.433242D+01  0.169129D+02
      5   0.101165D+02  0.731482D+01  0.115273D+02  0.876282D+01 -0.106013D+02
      6  -0.141906D+02 -0.791235D+01 -0.168539D+02 -0.118648D+02  0.119486D+02
                56            57            58            59            60 
      1   0.702372D+00 -0.213455D+01 -0.140293D+01 -0.161579D+02  0.510699D+01
      2   0.333967D+01  0.390062D+01  0.444140D+01  0.260923D+02 -0.100976D+02
      3  -0.404204D+01 -0.176607D+01 -0.303848D+01 -0.993439D+01  0.499058D+01
      4  -0.457241D+01  0.863799D+01  0.294597D+01  0.663489D+01 -0.174151D+01
      5   0.530416D+01 -0.381167D+01  0.160552D+01 -0.204920D+01  0.127979D+01
      6  -0.515200D+01  0.895270D+01 -0.426257D+01 -0.146745D+02  0.258960D+01
                61            62            63            64            65 
      1  -0.796690D-01  0.844221D+01 -0.498537D+01  0.228792D+02 -0.290193D+01
      2   0.348996D+01 -0.132366D+02 -0.892199D+01 -0.167095D+02  0.871512D+00
      3  -0.341029D+01  0.479436D+01  0.139074D+02 -0.616970D+01  0.203042D+01
      4   0.660128D+01  0.239892D+00  0.894844D+01 -0.933606D+01  0.122083D+02
      5  -0.187646D+01  0.391142D+01 -0.368841D+01 -0.168977D+02  0.650483D+01
      6   0.916340D+01 -0.371526D+00 -0.129812D+02  0.354159D+01 -0.154140D+01
                66            67            68            69            70 
      1  -0.918660D+01 -0.847272D+01 -0.277712D+01  0.204858D+01 -0.116320D+02
      2   0.114972D+02  0.542272D+01  0.412802D+01 -0.618965D+01  0.113097D+02
      3  -0.231055D+01  0.304999D+01 -0.135089D+01  0.414107D+01  0.322285D+00
      4   0.571918D+01  0.109640D+02 -0.126525D+02 -0.708389D+01  0.642612D+01
      5   0.161639D+02  0.988483D+01 -0.671035D+01 -0.810682D+01  0.221562D+02
      6  -0.363890D+01 -0.325744D+01  0.446611D+01  0.100463D+02 -0.204025D+01
                71            72            73            74            75 
      1  -0.333719D+01 -0.276401D+01  0.523145D+00  0.685900D+00 -0.202790D+00
      2   0.409036D+00 -0.232270D+02 -0.445116D+01 -0.104755D+01 -0.205549D+01
      3   0.292815D+01  0.259910D+02  0.392801D+01  0.361647D+00  0.225828D+01
      4  -0.119017D+02 -0.960969D+01  0.216821D+00  0.212718D+01  0.386063D+00
      5  -0.691627D+01 -0.304335D+02  0.228682D+01  0.137054D+01  0.670634D+01
      6   0.805672D+01  0.754612D+01  0.139509D+01  0.168996D+00  0.295559D+00
                76            77            78            79            80 
      1   0.343349D+00 -0.432056D+01 -0.490725D+01 -0.122725D+01 -0.274154D+01
      2  -0.846760D+00 -0.989054D+00 -0.363187D+01 -0.158289D+01 -0.459263D+01
      3   0.503411D+00  0.530961D+01  0.853911D+01  0.281015D+01  0.733417D+01
      4   0.197274D+01  0.296127D+00  0.519227D+00 -0.100219D+00  0.583329D+00
      5   0.423224D+00  0.802883D+00  0.186317D+01  0.509530D+01  0.106444D+01
      6   0.541102D+00  0.367524D+01  0.719975D+01 -0.934196D-01  0.604898D+01
                81            82            83            84            85 
      1  -0.180929D+02  0.174890D+02  0.639005D+01 -0.100365D+02  0.648040D+01
      2  -0.171181D+02 -0.116872D+02 -0.451663D+01  0.763765D+01 -0.385530D+01
      3   0.352110D+02 -0.580179D+01 -0.187342D+01  0.239881D+01 -0.262510D+01
      4   0.240925D+00  0.980587D+01  0.899739D+01 -0.490127D+01  0.969423D+01
      5   0.586499D+01 -0.165073D+02 -0.533746D+01  0.153553D+02 -0.592757D+01
      6   0.342976D+01 -0.388750D+01 -0.278531D+01  0.328153D+01 -0.397784D+01
                86            87            88            89            90 
      1   0.320600D+01 -0.254702D+01 -0.863658D+01 -0.177700D+01  0.516066D+01
      2  -0.632838D+00  0.152280D+01  0.904485D+01  0.353653D+01 -0.116762D+02
      3  -0.257316D+01  0.102423D+01 -0.408265D+00 -0.175952D+01  0.651554D+01
      4   0.734662D+01 -0.679361D+01 -0.416455D+01 -0.588115D+01  0.732523D+01
      5  -0.710267D+01  0.829213D+01  0.162928D+02  0.777159D+01 -0.194555D+02
      6  -0.450896D+01  0.604466D+01  0.348309D+01  0.513464D+01 -0.604131D+01
                91            92            93            94            95 
      1   0.220622D+02  0.127233D+02 -0.696970D+01  0.447294D+01  0.299945D+01
      2  -0.607608D+01 -0.837832D+00  0.213281D+01  0.301643D+01  0.694135D+01
      3  -0.159861D+02 -0.118854D+02  0.483689D+01 -0.748937D+01 -0.994080D+01
      4   0.252000D+02  0.214617D+02 -0.782391D+01  0.150368D+02  0.183048D+02
      5  -0.838299D+01 -0.560351D+01  0.692453D+01 -0.303412D+01 -0.353306D+01
      6  -0.533430D+01 -0.348462D+01  0.381162D+01 -0.287152D+01 -0.404384D+01
                96            97            98            99           100 
      1  -0.758120D+00 -0.102410D+02 -0.556465D+01  0.381924D+01  0.328132D+01
      2  -0.168785D+01  0.255089D+01 -0.156410D+01 -0.800539D+00 -0.299108D-01
      3   0.244597D+01  0.769012D+01  0.712875D+01 -0.301870D+01 -0.325140D+01
      4  -0.523776D+01 -0.166105D+02 -0.159426D+02  0.103582D+02 -0.209906D+02
      5   0.357333D+01  0.103335D+02  0.821219D+01 -0.806466D+01  0.149837D+02
      6   0.389335D+01  0.758056D+01  0.793634D+01 -0.706914D+01 -0.145849D+02
               101           102           103           104           105 
      1   0.214206D+01 -0.318297D+00  0.136058D+01 -0.373792D+01  0.194272D+01
      2  -0.587055D+01 -0.971013D+00 -0.461275D+01  0.722594D+01 -0.285400D+01
      3   0.372849D+01  0.128931D+01  0.325217D+01 -0.348802D+01  0.911282D+00
      4   0.164009D+02 -0.123072D+02  0.116055D+02 -0.870809D+01  0.441881D+01
      5  -0.924644D+01  0.115592D+02 -0.474946D+01  0.482306D+01 -0.248117D+01
      6   0.107351D+02 -0.111717D+02  0.642903D+01 -0.739674D+01  0.641113D+01
               106           107           108           109           110 
      1  -0.996827D+00  0.354472D+01 -0.338211D+01 -0.102805D+01 -0.713541D-01
      2  -0.175574D+01 -0.197844D+01 -0.161277D+01  0.198039D+01 -0.293936D+01
      3   0.275257D+01 -0.156628D+01  0.499488D+01 -0.952339D+00  0.301072D+01
      4  -0.120326D+02  0.620366D+01 -0.874794D+01 -0.170339D+01  0.466752D+01
      5   0.111822D+02 -0.574470D+01  0.893698D+01  0.416219D-01 -0.780819D+00
      6  -0.104957D+02  0.960031D+01 -0.109553D+02 -0.110972D-01 -0.178666D+01
               111           112           113           114           115 
      1   0.148739D+01 -0.447407D+00 -0.679965D+01 -0.196448D+01  0.298883D+00
      2  -0.227427D+01 -0.200596D+01  0.138105D+02  0.758565D+01 -0.231928D+01
      3   0.786882D+00  0.245336D+01 -0.701090D+01 -0.562117D+01  0.202040D+01
      4   0.447123D+00  0.440282D+01 -0.427267D+01 -0.256355D+01  0.333644D+01
      5   0.205112D+01 -0.595206D+00 -0.109613D+01 -0.142955D+01  0.947849D+00
      6  -0.443319D+00 -0.182189D+01  0.515827D+01  0.900564D+01 -0.403983D+00
               116           117           118           119           120 
      1  -0.720800D+01 -0.355865D+01 -0.772798D-01 -0.602505D+01 -0.413330D+01
      2   0.149632D+02  0.971667D+01  0.187453D+00  0.483428D+01  0.133965D+01
      3  -0.775524D+01 -0.615802D+01 -0.110174D+00  0.119078D+01  0.279365D+01
      4  -0.519644D+01 -0.162424D+01 -0.184637D+01  0.198212D+01  0.189928D+01
      5  -0.757634D+00 -0.234162D+01 -0.683989D+00  0.352673D+00  0.855053D+00
      6   0.847741D+01  0.144648D+02  0.313727D+01  0.271473D+01  0.517113D+01
               121           122           123           124           125 
      1  -0.320850D+01 -0.105964D+02 -0.824542D+01 -0.404558D+01 -0.109612D+02
      2   0.237721D+01  0.108067D+02  0.705594D+01  0.105901D+01  0.869324D+01
      3   0.831294D+00 -0.210371D+00  0.118948D+01  0.298657D+01  0.226794D+01
      4   0.326887D+01 -0.438528D+01 -0.424823D+01  0.497948D+01 -0.817953D+01
      5   0.872484D+00 -0.519046D+01 -0.666200D+01  0.298646D+01 -0.991968D+01
      6   0.999228D+00  0.119452D+02  0.151285D+02  0.189072D+01  0.184658D+02
               126           127           128           129           130 
      1  -0.190002D+02  0.495795D+02 -0.129120D+02  0.440314D+01 -0.597089D+01
      2   0.212544D+01 -0.184394D+02 -0.776968D+00 -0.202623D+01 -0.228171D+01
      3   0.168747D+02 -0.311401D+02  0.136889D+02 -0.237692D+01  0.825259D+01
      4  -0.606750D+01 -0.393141D+02  0.226687D+02 -0.297438D+01  0.157009D+02
      5  -0.175727D+02  0.743568D+00  0.489700D+00  0.770323D+01  0.672440D-01
      6   0.269614D+02 -0.188073D+01 -0.357751D+00 -0.414543D+01  0.214453D+00
               131           132           133           134           135 
      1   0.534718D+01 -0.135942D+00  0.616545D+01 -0.164442D+01  0.291254D+01
      2   0.201586D+01 -0.110255D+01 -0.233862D+01 -0.130656D+01 -0.122595D+01
      3  -0.736304D+01  0.123849D+01 -0.382684D+01  0.295098D+01 -0.168659D+01
      4  -0.103279D+02  0.165759D+01 -0.596440D+01  0.382114D+01 -0.491550D+01
      5   0.818538D+00 -0.190105D+01  0.756197D+01 -0.395305D+01  0.146856D+01
      6  -0.590841D+00  0.340058D+01 -0.339698D+01  0.457226D+01 -0.389458D+00
               136           137           138           139           140 
      1  -0.229837D+01 -0.919402D+01  0.519159D+01 -0.662528D+01 -0.119699D+02
      2   0.421206D+01  0.107960D+02 -0.440507D+01  0.680347D+01  0.169019D+02
      3  -0.191369D+01 -0.160200D+01 -0.786523D+00 -0.178189D+00 -0.493198D+01
      4   0.284482D+01  0.124481D+01 -0.318396D+01  0.419225D+01 -0.176913D+01
      5   0.122684D+01  0.753313D+00 -0.240270D+01  0.968719D+00  0.288838D+01
      6  -0.479714D+01 -0.392866D+01  0.713975D+01 -0.316161D+01 -0.799649D+01
               141           142           143           144           145 
      1   0.598881D+01  0.609006D+01  0.852923D+01 -0.115882D+02  0.205540D+01
      2  -0.854546D+01 -0.415297D+01 -0.119686D+02  0.773137D+01  0.100558D+00
      3   0.255664D+01 -0.193709D+01  0.343933D+01  0.385684D+01 -0.215596D+01
      4   0.921491D-01 -0.548232D+01  0.359997D+01 -0.369018D-01  0.272765D+01
      5  -0.405721D+01 -0.104903D+01 -0.474606D+01  0.484523D+01  0.269084D+01
      6   0.990861D+01  0.504562D+01  0.113358D+02 -0.113024D+02  0.103294D+01
               146           147           148           149           150 
      1   0.302736D+01  0.301081D+01  0.376586D+01 -0.159176D+02 -0.334962D+01
      2  -0.167202D+01 -0.624643D+00 -0.159280D+01  0.285563D+02  0.138958D+01
      3  -0.135534D+01 -0.238617D+01 -0.217305D+01 -0.126386D+02  0.196004D+01
      4   0.462291D+01  0.550735D+00  0.733860D+01  0.287177D+02  0.665876D+01
      5   0.134593D+01  0.127592D+01  0.399796D+01  0.492973D+01  0.548112D+01
      6  -0.475122D+00 -0.312778D+00  0.193957D+01  0.197264D+02  0.942941D+01
               151           152           153           154           155 
      1   0.559093D+00 -0.316492D+01 -0.436143D+01 -0.301711D+01 -0.265559D+01
      2   0.147322D+00  0.120402D+01  0.249933D+01 -0.323397D+01 -0.440760D+00
      3  -0.706416D+00  0.196090D+01  0.186210D+01  0.625108D+01  0.309635D+01
      4  -0.127509D+00  0.146892D+01  0.188467D+01 -0.190022D+01 -0.222952D+01
      5   0.125540D+01  0.243414D+01  0.406903D+00 -0.188550D+01 -0.173010D+01
      6  -0.366349D+00  0.774527D+01  0.269710D+01 -0.157218D+01 -0.366550D+01
               156           157           158           159           160 
      1   0.110044D+02 -0.393227D+01 -0.554809D+01  0.483415D+01  0.913363D+01
      2   0.322852D+01  0.934688D+00  0.196728D+01  0.382793D+01  0.883118D+00
      3  -0.142329D+02  0.299758D+01  0.358081D+01 -0.866209D+01 -0.100167D+02
      4   0.124411D+01 -0.938043D+00 -0.414924D+00  0.216297D+01  0.224724D+01
      5  -0.633006D-01 -0.278786D+01  0.352256D+00 -0.362226D+01  0.435868D+01
      6   0.402459D+00 -0.228310D+01 -0.251609D+01  0.496579D+01  0.917066D+00
               161           162           163           164           165 
      1   0.359976D+01 -0.165540D+02  0.522261D+02 -0.407547D+01  0.144537D+02
      2   0.254852D+01 -0.106067D+02 -0.335239D+02  0.285345D+01 -0.132929D+02
      3  -0.614828D+01  0.271607D+02 -0.187022D+02  0.122202D+01 -0.116080D+01
      4   0.297412D+01 -0.328900D+01  0.358589D+01  0.802576D+01  0.200455D+01
      5  -0.523639D+00  0.530340D+01  0.334456D+02 -0.166166D+01  0.195853D+02
      6   0.498674D+01 -0.181144D+01 -0.277420D+00  0.385260D+01  0.118193D+01
               166           167           168           169           170 
      1  -0.817256D+01  0.389677D+01 -0.186189D+01  0.852779D+01  0.122951D+00
      2   0.557043D+01 -0.808165D+00  0.342524D+01 -0.908190D+01  0.115218D+01
      3   0.260213D+01 -0.308860D+01 -0.156335D+01  0.554102D+00 -0.127513D+01
      4   0.735033D+01 -0.642128D+00  0.270406D+01  0.109191D+01  0.127921D+01
      5  -0.600397D+01  0.384077D+01 -0.460175D+01  0.154673D+02 -0.182901D+01
      6   0.329556D+01 -0.273451D+00  0.233139D+01  0.496614D+00  0.172112D+01
               171 
      1   0.607182D+01
      2  -0.894384D+01
      3   0.287202D+01
      4  -0.601981D+00
      5   0.107127D+02
      6  -0.174175D+00
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 20:40:41 2021, MaxMem=  5368709120 cpu:            3752.2 elap:             470.8
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.20254 -19.14608 -14.32192 -10.32806 -10.23409
 Alpha  occ. eigenvalues --  -10.19966 -10.17954 -10.17637  -1.11388  -1.02329
 Alpha  occ. eigenvalues --   -0.89756  -0.79704  -0.71195  -0.68399  -0.62837
 Alpha  occ. eigenvalues --   -0.56549  -0.53056  -0.49871  -0.49103  -0.48184
 Alpha  occ. eigenvalues --   -0.44892  -0.44272  -0.42345  -0.40992  -0.39562
 Alpha  occ. eigenvalues --   -0.38587  -0.35057  -0.34455  -0.34290  -0.33660
 Alpha  occ. eigenvalues --   -0.29793  -0.26003
 Alpha virt. eigenvalues --   -0.01667   0.00172   0.02377   0.03445   0.04404
 Alpha virt. eigenvalues --    0.06661   0.07599   0.08187   0.08297   0.09366
 Alpha virt. eigenvalues --    0.10407   0.11551   0.12242   0.12812   0.13268
 Alpha virt. eigenvalues --    0.13995   0.14347   0.15867   0.16560   0.17038
 Alpha virt. eigenvalues --    0.17626   0.18588   0.19601   0.20205   0.21254
 Alpha virt. eigenvalues --    0.22064   0.22614   0.23739   0.24304   0.25062
 Alpha virt. eigenvalues --    0.26036   0.26548   0.27612   0.28531   0.29595
 Alpha virt. eigenvalues --    0.30273   0.30373   0.31078   0.32060   0.32413
 Alpha virt. eigenvalues --    0.33088   0.33643   0.34386   0.34821   0.35711
 Alpha virt. eigenvalues --    0.36027   0.36258   0.37059   0.37198   0.38049
 Alpha virt. eigenvalues --    0.38604   0.39178   0.40022   0.40290   0.40862
 Alpha virt. eigenvalues --    0.42062   0.42819   0.43179   0.43619   0.44830
 Alpha virt. eigenvalues --    0.45895   0.46089   0.46775   0.48099   0.48787
 Alpha virt. eigenvalues --    0.49420   0.49775   0.50342   0.51162   0.51480
 Alpha virt. eigenvalues --    0.52413   0.53187   0.53594   0.54163   0.54909
 Alpha virt. eigenvalues --    0.56219   0.56503   0.56919   0.57735   0.58877
 Alpha virt. eigenvalues --    0.59146   0.60318   0.60562   0.61382   0.61790
 Alpha virt. eigenvalues --    0.64143   0.64938   0.65672   0.66876   0.67298
 Alpha virt. eigenvalues --    0.68045   0.69171   0.70155   0.71046   0.72587
 Alpha virt. eigenvalues --    0.73100   0.75188   0.75801   0.75949   0.77710
 Alpha virt. eigenvalues --    0.79002   0.80517   0.81888   0.83538   0.85121
 Alpha virt. eigenvalues --    0.88757   0.89929   0.91708   0.92582   0.95020
 Alpha virt. eigenvalues --    0.97197   0.99975   1.01162   1.02789   1.02986
 Alpha virt. eigenvalues --    1.03750   1.04440   1.06442   1.07059   1.09139
 Alpha virt. eigenvalues --    1.10975   1.11812   1.14199   1.17534   1.18083
 Alpha virt. eigenvalues --    1.21775   1.23102   1.23826   1.27011   1.28636
 Alpha virt. eigenvalues --    1.31725   1.35394   1.35915   1.39305   1.40998
 Alpha virt. eigenvalues --    1.43295   1.44625   1.50270   1.51770   1.54127
 Alpha virt. eigenvalues --    1.57002   1.59168   1.60409   1.63403   1.64439
 Alpha virt. eigenvalues --    1.66332   1.69913   1.70625   1.74082   1.76189
 Alpha virt. eigenvalues --    1.76748   1.77441   1.79248   1.81782   1.81874
 Alpha virt. eigenvalues --    1.81953   1.87142   1.88197   1.89054   1.93021
 Alpha virt. eigenvalues --    1.93673   1.95897   1.96745   1.98422   1.99666
 Alpha virt. eigenvalues --    2.02071   2.02774   2.04822   2.06229   2.08513
 Alpha virt. eigenvalues --    2.09371   2.10962   2.11794   2.13910   2.14901
 Alpha virt. eigenvalues --    2.16004   2.17701   2.20834   2.23979   2.26742
 Alpha virt. eigenvalues --    2.28457   2.29104   2.31496   2.35751   2.36476
 Alpha virt. eigenvalues --    2.39555   2.41691   2.43751   2.45592   2.48859
 Alpha virt. eigenvalues --    2.52480   2.57142   2.58898   2.61012   2.65792
 Alpha virt. eigenvalues --    2.66692   2.70079   2.73281   2.76277   2.86899
 Alpha virt. eigenvalues --    2.87636   2.88462   2.92664   2.97814   2.97900
 Alpha virt. eigenvalues --    3.00136   3.00988   3.04803   3.06567   3.12701
 Alpha virt. eigenvalues --    3.12924   3.17744   3.18539   3.22037   3.23630
 Alpha virt. eigenvalues --    3.24997   3.38475   3.44403   3.62640   3.64615
 Alpha virt. eigenvalues --    3.82471   3.94413
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.116325   0.337182   0.063208  -0.097456   0.007265  -0.018428
     2  C    0.337182   5.728459   0.069977   0.191599  -0.073239   0.325606
     3  C    0.063208   0.069977   5.625210  -0.139644  -0.050036  -0.001161
     4  C   -0.097456   0.191599  -0.139644   5.811943  -0.303453  -0.075986
     5  O    0.007265  -0.073239  -0.050036  -0.303453   8.585081  -0.009808
     6  C   -0.018428   0.325606  -0.001161  -0.075986  -0.009808   4.257918
     7  N    0.014166  -0.066496  -0.481093  -0.021056   0.045485   0.048561
     8  O   -0.023193  -0.046519  -0.005938  -0.018023   0.061374   0.024046
     9  H    0.022501   0.063302   0.311868  -0.058865  -0.036670  -0.045179
    10  H   -0.057630   0.169276   0.011244   0.005178   0.001157  -0.148233
    11  H    0.002122  -0.002620   0.023505   0.158994   0.096463  -0.004628
    12  H    0.000893   0.044693   0.180071   0.030513  -0.007971  -0.003443
    13  H    0.004002  -0.072366   0.318660  -0.092304  -0.009663  -0.002855
    14  H    0.010261   0.053885  -0.061501  -0.039412  -0.002071   0.336117
    15  H   -0.012000   0.167878   0.034119   0.010477  -0.004133   0.087039
    16  H   -0.029914   0.186126  -0.073557   0.066514   0.010880   0.059756
    17  H    0.307584   0.082148  -0.020995  -0.042539   0.002056  -0.000556
    18  H    0.083083   0.173157  -0.065125   0.079458  -0.018196  -0.022370
    19  H    0.115163   0.159808   0.025593  -0.008575   0.001675  -0.008579
               7          8          9         10         11         12
     1  C    0.014166  -0.023193   0.022501  -0.057630   0.002122   0.000893
     2  C   -0.066496  -0.046519   0.063302   0.169276  -0.002620   0.044693
     3  C   -0.481093  -0.005938   0.311868   0.011244   0.023505   0.180071
     4  C   -0.021056  -0.018023  -0.058865   0.005178   0.158994   0.030513
     5  O    0.045485   0.061374  -0.036670   0.001157   0.096463  -0.007971
     6  C    0.048561   0.024046  -0.045179  -0.148233  -0.004628  -0.003443
     7  N    8.759434   0.017602  -0.073427  -0.225523  -0.003739  -0.488492
     8  O    0.017602   8.499246  -0.006619   0.003486  -0.060110  -0.013880
     9  H   -0.073427  -0.006619   1.001262   0.016605   0.001653  -0.017806
    10  H   -0.225523   0.003486   0.016605   1.521846   0.000527   0.022140
    11  H   -0.003739  -0.060110   0.001653   0.000527   0.617348   0.000394
    12  H   -0.488492  -0.013880  -0.017806   0.022140   0.000394   1.129789
    13  H   -0.488910   0.028128   0.041680   0.034827   0.001766   0.113474
    14  H    0.004606   0.006218   0.033715  -0.036487  -0.001048  -0.000705
    15  H   -0.000510  -0.004283  -0.000535   0.027808   0.000594  -0.000206
    16  H   -0.002109  -0.010798  -0.005768   0.016081  -0.001023   0.000242
    17  H   -0.060794  -0.020198   0.002493  -0.006674   0.000354   0.008754
    18  H   -0.019034  -0.000273   0.002499   0.015774  -0.001248   0.001244
    19  H    0.017312   0.006729  -0.002951   0.002467  -0.000102  -0.000452
              13         14         15         16         17         18
     1  C    0.004002   0.010261  -0.012000  -0.029914   0.307584   0.083083
     2  C   -0.072366   0.053885   0.167878   0.186126   0.082148   0.173157
     3  C    0.318660  -0.061501   0.034119  -0.073557  -0.020995  -0.065125
     4  C   -0.092304  -0.039412   0.010477   0.066514  -0.042539   0.079458
     5  O   -0.009663  -0.002071  -0.004133   0.010880   0.002056  -0.018196
     6  C   -0.002855   0.336117   0.087039   0.059756  -0.000556  -0.022370
     7  N   -0.488910   0.004606  -0.000510  -0.002109  -0.060794  -0.019034
     8  O    0.028128   0.006218  -0.004283  -0.010798  -0.020198  -0.000273
     9  H    0.041680   0.033715  -0.000535  -0.005768   0.002493   0.002499
    10  H    0.034827  -0.036487   0.027808   0.016081  -0.006674   0.015774
    11  H    0.001766  -0.001048   0.000594  -0.001023   0.000354  -0.001248
    12  H    0.113474  -0.000705  -0.000206   0.000242   0.008754   0.001244
    13  H    1.084990   0.000191   0.000544  -0.000195   0.033953  -0.000991
    14  H    0.000191   0.945970  -0.112031  -0.074835  -0.005066  -0.001958
    15  H    0.000544  -0.112031   0.968781  -0.013559   0.005916  -0.023533
    16  H   -0.000195  -0.074835  -0.013559   0.841138   0.000193   0.044220
    17  H    0.033953  -0.005066   0.005916   0.000193   1.038934  -0.029969
    18  H   -0.000991  -0.001958  -0.023533   0.044220  -0.029969   0.863005
    19  H   -0.002198   0.007393   0.017610  -0.036986  -0.137020  -0.045482
              19
     1  C    0.115163
     2  C    0.159808
     3  C    0.025593
     4  C   -0.008575
     5  O    0.001675
     6  C   -0.008579
     7  N    0.017312
     8  O    0.006729
     9  H   -0.002951
    10  H    0.002467
    11  H   -0.000102
    12  H   -0.000452
    13  H   -0.002198
    14  H    0.007393
    15  H    0.017610
    16  H   -0.036986
    17  H   -0.137020
    18  H   -0.045482
    19  H    0.995577
 Mulliken charges:
               1
     1  C    1.154866
     2  C   -1.491855
     3  C    0.235595
     4  C    0.542637
     5  O   -0.296194
     6  C    1.202184
     7  N    0.024018
     8  O   -0.436994
     9  H   -0.249760
    10  H   -0.373870
    11  H    0.170796
    12  H    0.000747
    13  H    0.007268
    14  H   -0.063239
    15  H   -0.149977
    16  H    0.023593
    17  H   -0.158573
    18  H   -0.034260
    19  H   -0.106983
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.855050
     2  C   -1.865725
     3  C   -0.014164
     4  C    0.542637
     5  O   -0.125398
     6  C    1.012561
     7  N    0.032033
     8  O   -0.436994
 Electronic spatial extent (au):  <R**2>=            998.3597
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.1921    Y=             -1.2128    Z=             -0.6994  Tot=              1.4132
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -48.4238   YY=            -50.2867   ZZ=            -52.5172
   XY=              0.8347   XZ=              3.0361   YZ=             -1.4550
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.9854   YY=              0.1225   ZZ=             -2.1079
   XY=              0.8347   XZ=              3.0361   YZ=             -1.4550
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -16.5562  YYY=             -2.8734  ZZZ=             -5.1308  XYY=            -17.1502
  XXY=             -9.7010  XXZ=             -3.1129  XZZ=             -2.9375  YZZ=             -3.2030
  YYZ=              8.6299  XYZ=             10.1013
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -585.5298 YYYY=           -436.2730 ZZZZ=           -253.2007 XXXY=             30.9775
 XXXZ=              1.0230 YYYX=              4.8853 YYYZ=              4.0031 ZZZX=              4.4333
 ZZZY=             -1.6034 XXYY=           -157.5470 XXZZ=           -152.6483 YYZZ=           -118.8468
 XXYZ=            -16.6565 YYXZ=              0.1286 ZZXY=             -2.0725
 N-N= 4.110192111945D+02 E-N=-1.758890029112D+03  KE= 3.980142576398D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 20:40:42 2021, MaxMem=  5368709120 cpu:               1.3 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.09649685D-01-4.57291820D-01-2.67849514D-01
 Polarizability= 7.62567824D+01 3.46320789D-01 7.79479083D+01
                -8.36961919D-01 1.91988343D+00 6.93000600D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 2     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 3      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.7348    0.7355        0.4566    0.4564
 2     -0.7348   -0.7355       -0.8505   -0.8502        0.6545    0.6527
 3     -0.4566   -0.4564        3.9778    3.9802        0.8504    0.8502
 4      0.8505    0.8502       -0.0000    0.0000       -0.4570   -0.4564
 5     -4.6323   -4.6329        0.4570    0.4564        0.7354    0.7355
 6     -0.8504   -0.8502       -0.7354   -0.7355       -0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -2.2064   -2.2064        1.3691    1.3691
 2      2.5505    2.5505        0.0000    0.0000        1.3691    1.3691
 3      2.5505    2.5505       -2.2064   -2.2064       -0.0000    0.0000
 4     -2.2064   -2.2064       -2.5505   -2.5505        1.9582    1.9582
 5     -1.3691   -1.3691       11.9405   11.9405        2.5505    2.5505
 6    -13.8987  -13.8987        1.3691    1.3691        2.2064    2.2064
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0293    0.0000       -2.9024   -2.9419       -1.9587   -1.8254
 2      2.9328    2.9419        3.3485    3.4006       -2.6986   -2.6109
 3      1.8365    1.8254      -15.8595  -15.9206       -3.4037   -3.4006
 4     -3.4068   -3.4006       -0.0119    0.0000        1.7275    1.8254
 5     18.5507   18.5315       -1.7265   -1.8254       -2.8971   -2.9419
 6      3.3976    3.4006        2.9681    2.9419       -0.0668    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0092    0.0000       11.6411   11.6659      -11.5203  -11.5846
 2    -11.6801  -11.6659       -1.3900   -1.4598        1.1908    1.1806
 3     11.6135   11.5846        9.5829    9.6185        1.3521    1.4598
 4      1.4431    1.4598       -0.0122    0.0000       11.5091   11.5846
 5    -10.7767  -10.7991      -11.6571  -11.5846       11.6523   11.6659
 6     -1.4219   -1.4598      -11.6251  -11.6659        0.0394    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -2.7045   -2.6784       26.6678   26.5903       34.8749   34.8212
 2     -7.2443   -7.1786       42.8714   42.8001       34.8154   34.8212
 3     -7.2412   -7.1786       26.6826   26.5903       50.5225   50.5752
 4    -16.1737  -16.2098        4.6170    4.5002        7.6469    7.6802
 5     15.7994   15.7539       11.0477   11.0975       -4.6377   -4.5002
 6    -18.7576  -18.7777      -15.7828  -15.7539       16.1561   16.2098
 Full mass-weighted force constant matrix:
 Low frequencies ---  -11.7425   -2.9908    0.0009    0.0009    0.0011    2.7338
 Low frequencies ---   38.9583   92.1801  177.1261
 Diagonal vibrational polarizability:
       23.9802770      20.7247586      30.4781156
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     38.9564                92.1772               177.1253
 Red. masses --      4.7894                 3.4434                 3.8491
 Frc consts  --      0.0043                 0.0172                 0.0711
 IR Inten    --      1.0385                 0.6045                 0.0629
 RamAct Fr= 1--      0.8861                 0.5176                 1.0098
  Dep-P Fr= 1--      0.7488                 0.7208                 0.5356
  Dep-U Fr= 1--      0.8563                 0.8378                 0.6976
 Alpha2 Fr= 1--      0.0000                 0.0003                 0.0042
 Beta2  Fr= 1--      0.1265                 0.0723                 0.1174
 AlphaG Fr= 1--     -0.0001                 0.0006                -0.0044
 Gamma2 Fr= 1--     -0.0823                 0.0167                 0.0386
 Delta2 Fr= 1--      0.0316                -0.0117                 0.0920
 Raman1 Fr= 1--       3.544                  2.070                  4.039
 ROA1   Fr= 1--      -6.892                  1.228                  6.646
 CID1   Fr= 1--      -1.945                  0.593                  1.645
 Raman2 Fr= 1--       1.518                  0.867                  1.409
 ROA2   Fr= 1--      -2.228                  0.494                  0.190
 CID2   Fr= 1--      -1.468                  0.570                  0.135
 Raman3 Fr= 1--       3.035                  1.734                  2.818
 ROA3   Fr= 1--      -6.892                  1.228                  6.646
 CID3   Fr= 1--      -2.271                  0.708                  2.359
 RC180  Fr= 1--       0.713                  0.676                  0.395
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.18   0.09    -0.14  -0.07   0.13    -0.20  -0.04   0.04
     2   6    -0.01  -0.01  -0.00     0.01   0.04   0.05    -0.08  -0.00  -0.00
     3   6    -0.01   0.01   0.00     0.01  -0.05  -0.03    -0.02   0.09  -0.09
     4   6    -0.02   0.05   0.02     0.02   0.01   0.02     0.08   0.02  -0.03
     5   8     0.18  -0.08   0.23    -0.16   0.08  -0.02     0.21  -0.04   0.03
     6   6     0.08   0.02  -0.22     0.13   0.06  -0.09    -0.22  -0.03   0.03
     7   7     0.02   0.01  -0.02    -0.04  -0.07  -0.17     0.01   0.09  -0.07
     8   8    -0.18   0.19  -0.13     0.18  -0.00   0.11     0.19  -0.05   0.06
     9   1    -0.02  -0.01   0.01     0.04  -0.15   0.01    -0.02   0.10  -0.10
    10   1    -0.01   0.14   0.09     0.02   0.16   0.14     0.03  -0.06   0.06
    11   1     0.15  -0.03   0.23    -0.13   0.12   0.03     0.36  -0.14   0.13
    12   1     0.03   0.02  -0.02    -0.05  -0.14  -0.19     0.02   0.12  -0.07
    13   1     0.02   0.02  -0.02    -0.03   0.02  -0.21     0.03   0.08  -0.07
    14   1     0.15   0.15  -0.29     0.34   0.17  -0.19    -0.32  -0.04   0.07
    15   1     0.09   0.05  -0.20     0.10   0.11   0.09    -0.23  -0.12  -0.02
    16   1     0.08  -0.13  -0.33     0.02  -0.07  -0.26    -0.22   0.06   0.09
    17   1    -0.18  -0.19   0.26    -0.34  -0.09   0.27    -0.03  -0.03   0.02
    18   1    -0.07  -0.35   0.01    -0.09  -0.28   0.06    -0.38   0.07  -0.06
    19   1    -0.07  -0.14   0.08    -0.11   0.08   0.13    -0.28  -0.20   0.20
                      4                      5                      6
                      A                      A                      A
 Frequencies --    221.2222               244.6393               247.0789
 Red. masses --      1.1300                 1.9199                 1.0562
 Frc consts  --      0.0326                 0.0677                 0.0380
 IR Inten    --     25.8773                 6.3840                 5.1605
 RamAct Fr= 1--      0.1533                 0.1010                 0.0425
  Dep-P Fr= 1--      0.6880                 0.2345                 0.3988
  Dep-U Fr= 1--      0.8152                 0.3799                 0.5702
 Alpha2 Fr= 1--      0.0002                 0.0012                 0.0003
 Beta2  Fr= 1--      0.0208                 0.0064                 0.0040
 AlphaG Fr= 1--      0.0004                 0.0045                -0.0027
 Gamma2 Fr= 1--     -0.1885                 0.0302                 0.0056
 Delta2 Fr= 1--      0.0295                -0.0024                 0.0265
 Raman1 Fr= 1--       0.613                  0.404                  0.170
 ROA1   Fr= 1--     -17.153                  2.823                  1.383
 CID1   Fr= 1--     -27.982                  6.988                  8.132
 Raman2 Fr= 1--       0.250                  0.077                  0.048
 ROA2   Fr= 1--      -4.761                  0.743                 -0.078
 CID2   Fr= 1--     -19.053                  9.689                 -1.610
 Raman3 Fr= 1--       0.500                  0.153                  0.097
 ROA3   Fr= 1--     -17.153                  2.823                  1.383
 CID3   Fr= 1--     -34.326                 18.392                 14.260
 RC180  Fr= 1--       0.630                 -0.240                  0.140
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.02    -0.12   0.05  -0.05     0.00   0.02  -0.03
     2   6     0.00   0.02   0.00     0.00  -0.03  -0.04    -0.01  -0.00  -0.01
     3   6    -0.00  -0.01   0.01     0.00  -0.03  -0.04    -0.01   0.01  -0.01
     4   6    -0.01  -0.00   0.02     0.01  -0.02  -0.03     0.00  -0.00   0.01
     5   8    -0.01   0.00  -0.01    -0.06  -0.02   0.05     0.02  -0.01   0.01
     6   6     0.03   0.03  -0.02     0.09  -0.02  -0.02    -0.03  -0.01   0.01
     7   7     0.02  -0.02  -0.06     0.02  -0.01   0.15     0.02   0.01   0.00
     8   8    -0.03  -0.02   0.02     0.07   0.05  -0.04    -0.01  -0.01   0.01
     9   1    -0.01  -0.04   0.02    -0.02   0.06  -0.08    -0.03   0.01  -0.01
    10   1    -0.00   0.03   0.01     0.01  -0.02  -0.02     0.00  -0.03  -0.02
    11   1    -0.03  -0.00  -0.02    -0.06   0.06   0.09     0.02  -0.02   0.00
    12   1    -0.27  -0.02   0.39     0.18   0.07  -0.05    -0.11   0.03   0.22
    13   1     0.56   0.08  -0.03    -0.27  -0.18   0.19     0.27   0.03   0.03
    14   1    -0.06   0.02   0.01     0.25  -0.02  -0.06     0.46   0.08  -0.15
    15   1     0.06   0.05  -0.13     0.07   0.04   0.12    -0.14  -0.05   0.53
    16   1     0.12   0.01   0.04     0.02  -0.07  -0.11    -0.43  -0.05  -0.34
    17   1     0.35   0.03  -0.05     0.21   0.08  -0.26    -0.05   0.02  -0.02
    18   1    -0.24   0.26  -0.05    -0.42   0.38  -0.13     0.06  -0.01   0.00
    19   1    -0.12  -0.31   0.17    -0.25  -0.22   0.23     0.03   0.09  -0.07
                      7                      8                      9
                      A                      A                      A
 Frequencies --    273.6378               296.6059               355.0496
 Red. masses --      1.4241                 3.1899                 2.6072
 Frc consts  --      0.0628                 0.1653                 0.1936
 IR Inten    --      7.2875                13.4854                 2.2198
 RamAct Fr= 1--      0.1912                 0.4595                 0.9916
  Dep-P Fr= 1--      0.0727                 0.2369                 0.7148
  Dep-U Fr= 1--      0.1355                 0.3831                 0.8337
 Alpha2 Fr= 1--      0.0036                 0.0056                 0.0006
 Beta2  Fr= 1--      0.0043                 0.0293                 0.1378
 AlphaG Fr= 1--     -0.0064                 0.0004                -0.0030
 Gamma2 Fr= 1--     -0.0486                -0.0933                -0.2672
 Delta2 Fr= 1--     -0.0406                 0.0469                 0.1025
 Raman1 Fr= 1--       0.765                  1.838                  3.967
 ROA1   Fr= 1--      -5.962                 -7.455                -22.373
 CID1   Fr= 1--      -7.794                 -4.056                 -5.641
 Raman2 Fr= 1--       0.052                  0.352                  1.653
 ROA2   Fr= 1--      -0.840                 -2.613                 -7.233
 CID2   Fr= 1--     -16.209                 -7.424                 -4.375
 Raman3 Fr= 1--       0.104                  0.704                  3.307
 ROA3   Fr= 1--      -5.962                 -7.455                -22.373
 CID3   Fr= 1--     -57.513                -10.588                 -6.766
 RC180  Fr= 1--      -0.729                 -0.234                  0.667
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10  -0.01   0.04    -0.08   0.06  -0.07    -0.01   0.17   0.06
     2   6     0.03   0.02   0.05    -0.05  -0.05  -0.02     0.04   0.04   0.09
     3   6     0.03   0.01   0.04    -0.05   0.02   0.05     0.07  -0.04   0.03
     4   6     0.01   0.00   0.02    -0.07   0.04   0.09     0.01  -0.07  -0.01
     5   8     0.02   0.01  -0.01     0.05   0.04  -0.03    -0.07  -0.08   0.05
     6   6    -0.05   0.01  -0.04     0.08  -0.03  -0.05    -0.15   0.03  -0.15
     7   7    -0.08  -0.01  -0.06     0.22   0.03  -0.08     0.13  -0.05   0.01
     8   8    -0.03  -0.01   0.01    -0.13  -0.12   0.15     0.02  -0.02  -0.04
     9   1     0.06  -0.05   0.06    -0.15  -0.03   0.09     0.15  -0.05   0.02
    10   1     0.04   0.01   0.04    -0.11  -0.03  -0.05     0.04   0.05   0.10
    11   1    -0.01   0.00  -0.05     0.10  -0.12  -0.05    -0.12   0.05   0.06
    12   1     0.09  -0.12  -0.36     0.52   0.16  -0.47     0.15   0.00   0.01
    13   1    -0.42   0.03  -0.12    -0.05   0.16  -0.17     0.15  -0.04   0.01
    14   1     0.08   0.13  -0.13     0.14  -0.02  -0.07    -0.36   0.30  -0.21
    15   1    -0.10  -0.09   0.11     0.10   0.08  -0.04    -0.16  -0.21  -0.34
    16   1    -0.22  -0.03  -0.21     0.13  -0.13  -0.08    -0.16  -0.03  -0.20
    17   1     0.46   0.02  -0.06    -0.08   0.06  -0.20    -0.16   0.16  -0.07
    18   1    -0.10   0.27   0.02    -0.12   0.15  -0.05     0.06   0.17   0.12
    19   1    -0.01  -0.35   0.15    -0.09   0.10   0.01     0.04   0.36   0.06
                     10                     11                     12
                      A                      A                      A
 Frequencies --    390.4821               454.5686               526.0454
 Red. masses --      3.1232                 2.5839                 3.8270
 Frc consts  --      0.2806                 0.3146                 0.6240
 IR Inten    --      7.1299                 5.4136                13.1365
 RamAct Fr= 1--      0.8987                 0.6818                 3.4024
  Dep-P Fr= 1--      0.4886                 0.3258                 0.1047
  Dep-U Fr= 1--      0.6565                 0.4914                 0.1895
 Alpha2 Fr= 1--      0.0047                 0.0065                 0.0589
 Beta2  Fr= 1--      0.0983                 0.0558                 0.1075
 AlphaG Fr= 1--      0.0122                 0.0142                -0.0160
 Gamma2 Fr= 1--      0.2552                 0.1333                 0.4942
 Delta2 Fr= 1--     -0.0249                 0.0104                 0.1334
 Raman1 Fr= 1--       3.595                  2.727                 13.610
 ROA1   Fr= 1--      23.705                 13.129                 51.709
 CID1   Fr= 1--       6.594                  4.814                  3.799
 Raman2 Fr= 1--       1.180                  0.670                  1.289
 ROA2   Fr= 1--       6.325                  3.116                 10.793
 CID2   Fr= 1--       5.361                  4.651                  8.370
 Raman3 Fr= 1--       2.360                  1.340                  2.579
 ROA3   Fr= 1--      23.705                 13.129                 51.709
 CID3   Fr= 1--      10.045                  9.797                 20.051
 RC180  Fr= 1--       0.313                 -0.017                 -0.621
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.08  -0.04     0.07   0.07   0.07     0.00   0.03   0.02
     2   6     0.08  -0.09  -0.00    -0.16  -0.10   0.16     0.12  -0.09   0.03
     3   6     0.08  -0.05   0.09    -0.11  -0.00  -0.02     0.09   0.17  -0.02
     4   6     0.09   0.06   0.10    -0.08   0.05  -0.08     0.01  -0.00  -0.06
     5   8     0.12   0.13  -0.09     0.04   0.00  -0.05    -0.10  -0.03   0.11
     6   6    -0.01  -0.13  -0.07     0.05  -0.09  -0.04     0.08  -0.19  -0.01
     7   7    -0.13  -0.08   0.03    -0.03   0.01  -0.00    -0.10   0.24  -0.08
     8   8    -0.04   0.07   0.03     0.09   0.06  -0.01    -0.05  -0.13  -0.02
     9   1    -0.02  -0.10   0.12     0.01   0.01  -0.03     0.13   0.24  -0.06
    10   1     0.10  -0.12  -0.00    -0.18  -0.09   0.15     0.23  -0.19   0.07
    11   1    -0.06   0.06  -0.32     0.29  -0.21   0.10    -0.07   0.24   0.28
    12   1    -0.30  -0.28   0.21    -0.08   0.05   0.09    -0.25   0.03   0.05
    13   1    -0.04  -0.06   0.03     0.06  -0.01   0.02    -0.00   0.32  -0.10
    14   1    -0.10  -0.03  -0.09     0.13   0.07  -0.13     0.06  -0.14  -0.03
    15   1    -0.01  -0.22  -0.16     0.12   0.11  -0.14     0.09  -0.19  -0.07
    16   1    -0.01  -0.15  -0.08     0.20  -0.40  -0.14     0.11  -0.24  -0.02
    17   1    -0.31   0.07  -0.22     0.14   0.08  -0.15    -0.16   0.02  -0.15
    18   1    -0.15   0.10  -0.06     0.24   0.27   0.32    -0.05   0.07   0.00
    19   1    -0.10   0.32   0.15     0.13   0.09  -0.15     0.01   0.22   0.18
                     13                     14                     15
                      A                      A                      A
 Frequencies --    617.8145               671.2331               738.2570
 Red. masses --      1.3082                 3.2033                 3.0117
 Frc consts  --      0.2942                 0.8503                 0.9671
 IR Inten    --     82.8787                14.0096                33.6490
 RamAct Fr= 1--      0.6115                 3.6573                12.4733
  Dep-P Fr= 1--      0.7356                 0.2828                 0.0405
  Dep-U Fr= 1--      0.8476                 0.4409                 0.0778
 Alpha2 Fr= 1--      0.0002                 0.0395                 0.2520
 Beta2  Fr= 1--      0.0864                 0.2687                 0.1618
 AlphaG Fr= 1--      0.0026                -0.0393                 0.0613
 Gamma2 Fr= 1--     -0.7743                -0.9565                 0.8156
 Delta2 Fr= 1--      0.1628                -0.3057                -0.0365
 Raman1 Fr= 1--       2.446                 14.629                 49.893
 ROA1   Fr= 1--     -69.120               -101.608                 77.129
 CID1   Fr= 1--     -28.261                 -6.946                  1.546
 Raman2 Fr= 1--       1.037                  3.225                  1.942
 ROA2   Fr= 1--     -19.885                -20.511                 19.867
 CID2   Fr= 1--     -19.183                 -6.360                 10.232
 Raman3 Fr= 1--       2.073                  6.450                  3.883
 ROA3   Fr= 1--     -69.120               -101.608                 77.129
 CID3   Fr= 1--     -33.341                -15.753                 19.863
 RC180  Fr= 1--       0.695                 -0.118                 -0.844
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.01    -0.01  -0.01  -0.04    -0.06  -0.05  -0.10
     2   6     0.08   0.01  -0.02     0.06   0.00  -0.03    -0.16  -0.02   0.04
     3   6     0.02  -0.02  -0.03    -0.02   0.05   0.20     0.08   0.02   0.16
     4   6    -0.05   0.05  -0.04    -0.04  -0.11   0.10     0.23  -0.07   0.03
     5   8    -0.04   0.06  -0.02    -0.07  -0.17  -0.12    -0.06   0.08   0.00
     6   6     0.00   0.01  -0.00     0.01  -0.02  -0.00    -0.04   0.07   0.01
     7   7    -0.01  -0.04   0.02    -0.00   0.09  -0.03     0.01   0.00  -0.00
     8   8    -0.04  -0.02   0.02     0.07   0.18  -0.02    -0.02  -0.06  -0.12
     9   1     0.05  -0.04  -0.03    -0.05   0.08   0.18     0.07   0.01   0.17
    10   1     0.07   0.02  -0.02    -0.01   0.00  -0.09    -0.13  -0.07   0.04
    11   1     0.69  -0.35   0.54     0.26  -0.63  -0.01     0.35   0.13   0.46
    12   1    -0.03  -0.05   0.05     0.03   0.00  -0.12    -0.03  -0.21  -0.03
    13   1    -0.03  -0.12   0.05     0.10   0.41  -0.16     0.00   0.21  -0.10
    14   1    -0.05   0.01   0.01    -0.00  -0.05   0.01     0.11   0.06  -0.02
    15   1    -0.03  -0.12   0.01    -0.01  -0.08   0.04     0.02   0.38   0.00
    16   1    -0.07   0.09   0.00    -0.03   0.05   0.01     0.12  -0.14  -0.00
    17   1    -0.03   0.00   0.03    -0.10  -0.02  -0.04     0.02  -0.05  -0.17
    18   1    -0.05  -0.03  -0.06    -0.12  -0.04  -0.15     0.06   0.04   0.05
    19   1    -0.01   0.03   0.09    -0.04   0.05   0.15    -0.02  -0.09  -0.28
                     16                     17                     18
                      A                      A                      A
 Frequencies --    820.2330               844.6948               920.6489
 Red. masses --      3.9346                 2.0312                 1.7460
 Frc consts  --      1.5597                 0.8539                 0.8719
 IR Inten    --      9.7454                72.4114                91.1734
 RamAct Fr= 1--      6.2776                 1.9612                 2.2956
  Dep-P Fr= 1--      0.0793                 0.7472                 0.5537
  Dep-U Fr= 1--      0.1469                 0.8553                 0.7127
 Alpha2 Fr= 1--      0.1156                 0.0001                 0.0086
 Beta2  Fr= 1--      0.1537                 0.2796                 0.2727
 AlphaG Fr= 1--     -0.0652                 0.0004                -0.0296
 Gamma2 Fr= 1--     -0.0951                -0.4631                -0.1482
 Delta2 Fr= 1--      0.9790                -0.2518                -0.1254
 Raman1 Fr= 1--      25.110                  7.845                  9.182
 ROA1   Fr= 1--      22.194                -52.513                -18.239
 CID1   Fr= 1--       0.884                 -6.694                 -1.986
 Raman2 Fr= 1--       1.844                  3.355                  3.272
 ROA2   Fr= 1--     -10.115                 -9.100                 -2.553
 CID2   Fr= 1--      -5.486                 -2.712                 -0.780
 Raman3 Fr= 1--       3.688                  6.710                  6.544
 ROA3   Fr= 1--      22.194                -52.513                -18.239
 CID3   Fr= 1--       6.018                 -7.826                 -2.787
 RC180  Fr= 1--      -0.706                  0.711                  0.425
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.08   0.15    -0.04  -0.05  -0.07    -0.02  -0.06  -0.06
     2   6    -0.04   0.04  -0.08    -0.03  -0.03   0.06     0.05  -0.04   0.07
     3   6    -0.05  -0.01  -0.23     0.15  -0.02  -0.09     0.03   0.06  -0.11
     4   6     0.23  -0.14   0.24    -0.06   0.00   0.05     0.01  -0.01   0.04
     5   8    -0.06   0.02  -0.06    -0.01  -0.06  -0.02    -0.01  -0.01  -0.01
     6   6     0.00  -0.09  -0.02    -0.03   0.08   0.02    -0.01   0.07   0.05
     7   7     0.01   0.07  -0.02     0.05   0.09  -0.04    -0.10  -0.09   0.05
     8   8    -0.09   0.05  -0.01    -0.03   0.04   0.08    -0.02   0.02   0.02
     9   1    -0.37  -0.06  -0.17     0.23  -0.04  -0.09     0.07   0.11  -0.13
    10   1     0.15   0.00   0.08     0.15  -0.11   0.16     0.25  -0.15   0.18
    11   1     0.16  -0.24   0.05    -0.03  -0.25  -0.13     0.00  -0.09  -0.03
    12   1     0.05   0.30   0.02    -0.29  -0.30   0.27     0.30   0.41  -0.28
    13   1    -0.08  -0.27   0.12    -0.36  -0.36   0.13     0.41   0.26  -0.07
    14   1     0.04  -0.19   0.01     0.01   0.18  -0.03    -0.03   0.30  -0.05
    15   1     0.01  -0.04   0.01     0.01   0.19  -0.05     0.02   0.06  -0.09
    16   1     0.04  -0.09   0.01     0.05  -0.08  -0.02     0.03  -0.11  -0.06
    17   1     0.16   0.09   0.29     0.01  -0.05  -0.22    -0.03  -0.06  -0.26
    18   1     0.15   0.06   0.26     0.06   0.04   0.06     0.03   0.06   0.04
    19   1     0.04  -0.05  -0.08     0.00  -0.04  -0.21     0.02   0.05  -0.08
                     19                     20                     21
                      A                      A                      A
 Frequencies --    938.9160               955.6076               974.3675
 Red. masses --      1.2039                 2.2520                 1.4323
 Frc consts  --      0.6253                 1.2117                 0.8012
 IR Inten    --      0.5922                14.2920                 0.6999
 RamAct Fr= 1--      0.7122                 6.2465                 1.9006
  Dep-P Fr= 1--      0.6415                 0.6534                 0.7420
  Dep-U Fr= 1--      0.7816                 0.7903                 0.8519
 Alpha2 Fr= 1--      0.0014                 0.0108                 0.0003
 Beta2  Fr= 1--      0.0928                 0.8228                 0.2698
 AlphaG Fr= 1--     -0.0067                -0.0167                 0.0007
 Gamma2 Fr= 1--     -0.4301                -0.4521                 0.0022
 Delta2 Fr= 1--     -0.2781                 1.0870                 0.0720
 Raman1 Fr= 1--       2.849                 24.986                  7.602
 ROA1   Fr= 1--     -50.188                 -8.616                  2.511
 CID1   Fr= 1--     -17.616                 -0.345                  0.330
 Raman2 Fr= 1--       1.113                  9.874                  3.238
 ROA2   Fr= 1--      -8.097                -19.546                 -0.524
 CID2   Fr= 1--      -7.273                 -1.980                 -0.162
 Raman3 Fr= 1--       2.227                 19.748                  6.476
 ROA3   Fr= 1--     -50.188                 -8.616                  2.511
 CID3   Fr= 1--     -22.540                 -0.436                  0.388
 RC180  Fr= 1--       0.563                  0.581                  0.704
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.07  -0.05    -0.02   0.06   0.06     0.10  -0.02   0.07
     2   6    -0.01   0.05   0.01    -0.08   0.06  -0.09     0.01  -0.08  -0.04
     3   6     0.02   0.01  -0.00     0.18   0.09  -0.01    -0.03   0.00  -0.01
     4   6    -0.01   0.00  -0.00    -0.06   0.04  -0.01     0.01  -0.01   0.00
     5   8    -0.00  -0.01  -0.00    -0.01  -0.04   0.00    -0.00   0.00  -0.00
     6   6    -0.02  -0.05   0.07    -0.06  -0.08  -0.08    -0.09   0.08  -0.02
     7   7    -0.00  -0.01   0.00    -0.03  -0.11   0.04     0.01  -0.00  -0.01
     8   8    -0.00   0.00   0.01    -0.01   0.02   0.05     0.00  -0.00  -0.00
     9   1     0.04  -0.00   0.00     0.26   0.21  -0.07    -0.06  -0.03   0.00
    10   1     0.00  -0.29  -0.20     0.07   0.03   0.03     0.01  -0.29  -0.18
    11   1    -0.00  -0.01  -0.00    -0.01  -0.11  -0.04    -0.00   0.01  -0.00
    12   1     0.01  -0.01  -0.01     0.09  -0.16  -0.14    -0.02   0.02   0.03
    13   1    -0.01  -0.02   0.01     0.15   0.18  -0.08    -0.03  -0.08   0.02
    14   1     0.04   0.32  -0.11     0.21  -0.54   0.05     0.17  -0.06  -0.02
    15   1     0.05   0.05  -0.18     0.00   0.38   0.13     0.00   0.53   0.01
    16   1     0.09  -0.44  -0.13     0.14  -0.01   0.13     0.16  -0.10   0.05
    17   1     0.04   0.06   0.49     0.10   0.07   0.19    -0.22  -0.04  -0.12
    18   1    -0.09  -0.29  -0.32     0.08   0.03   0.14    -0.17   0.03  -0.14
    19   1    -0.07  -0.20   0.03     0.01  -0.05  -0.13     0.04   0.26   0.54
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1087.9902              1123.5257              1135.8484
 Red. masses --      1.5720                 3.0551                 1.9296
 Frc consts  --      1.0964                 2.2721                 1.4668
 IR Inten    --      4.5441                65.6801               155.7992
 RamAct Fr= 1--      4.4971                 1.4722                 2.3161
  Dep-P Fr= 1--      0.6914                 0.3329                 0.7500
  Dep-U Fr= 1--      0.8175                 0.4995                 0.8571
 Alpha2 Fr= 1--      0.0046                 0.0136                 0.0000
 Beta2  Fr= 1--      0.6127                 0.1226                 0.3309
 AlphaG Fr= 1--      0.0063                 0.0205                -0.0001
 Gamma2 Fr= 1--     -0.2938                -0.2452                 0.2073
 Delta2 Fr= 1--      0.3544                -0.2022                -0.5607
 Raman1 Fr= 1--      17.988                  5.889                  9.264
 ROA1   Fr= 1--     -16.864                -30.010                  1.956
 CID1   Fr= 1--      -0.937                 -5.096                  0.211
 Raman2 Fr= 1--       7.353                  1.471                  3.970
 ROA2   Fr= 1--      -9.886                 -4.268                  9.461
 CID2   Fr= 1--      -1.345                 -2.902                  2.383
 Raman3 Fr= 1--      14.706                  2.942                  7.941
 ROA3   Fr= 1--     -16.864                -30.010                  1.956
 CID3   Fr= 1--      -1.147                -10.202                  0.246
 RC180  Fr= 1--       0.635                 -0.001                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.03  -0.08     0.05  -0.06  -0.04    -0.04   0.01   0.00
     2   6    -0.03   0.12   0.10    -0.02   0.10   0.06     0.07   0.00  -0.00
     3   6     0.00  -0.03  -0.01    -0.10   0.27  -0.03     0.01  -0.07   0.05
     4   6     0.00  -0.04   0.02     0.10   0.08   0.02     0.06   0.16  -0.03
     5   8     0.01   0.03   0.01    -0.03  -0.11  -0.06    -0.02  -0.13  -0.07
     6   6    -0.02  -0.08  -0.04     0.03  -0.06   0.03    -0.05  -0.01  -0.01
     7   7    -0.02   0.03  -0.02     0.07  -0.17  -0.02    -0.04   0.04  -0.01
     8   8    -0.01   0.00  -0.00    -0.02   0.02   0.03    -0.01   0.01   0.04
     9   1     0.51  -0.30   0.05    -0.16   0.22   0.01    -0.20  -0.48   0.25
    10   1    -0.18   0.26   0.05    -0.07   0.23   0.09     0.13  -0.02   0.04
    11   1    -0.00  -0.08  -0.05    -0.00   0.31   0.19     0.04   0.43   0.27
    12   1     0.08   0.41   0.00    -0.11  -0.35   0.15     0.07   0.36  -0.01
    13   1     0.08  -0.19   0.10    -0.19  -0.38   0.05     0.05  -0.15   0.09
    14   1     0.08  -0.28   0.02    -0.02   0.02   0.00     0.09  -0.08  -0.01
    15   1    -0.01   0.06   0.08     0.02  -0.15  -0.02     0.00   0.23  -0.00
    16   1     0.07  -0.05   0.06    -0.00  -0.12  -0.03     0.08  -0.06   0.04
    17   1    -0.14  -0.05  -0.11    -0.14  -0.07  -0.23     0.10   0.02   0.02
    18   1    -0.15  -0.05  -0.25    -0.11   0.05  -0.12     0.08  -0.01   0.09
    19   1    -0.01   0.07   0.18     0.03   0.15   0.21    -0.01  -0.06  -0.18
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1148.7457              1206.5749              1243.3324
 Red. masses --      2.0159                 2.0079                 1.5588
 Frc consts  --      1.5673                 1.7223                 1.4197
 IR Inten    --     52.5007                 1.8064                 9.8710
 RamAct Fr= 1--      1.3105                 3.4569                 0.6871
  Dep-P Fr= 1--      0.7494                 0.6146                 0.4630
  Dep-U Fr= 1--      0.8567                 0.7613                 0.6329
 Alpha2 Fr= 1--      0.0000                 0.0086                 0.0040
 Beta2  Fr= 1--      0.1871                 0.4386                 0.0725
 AlphaG Fr= 1--      0.0011                 0.0010                 0.0124
 Gamma2 Fr= 1--      0.0511                 0.2183                -0.1500
 Delta2 Fr= 1--      0.3178                -0.2548                 0.0306
 Raman1 Fr= 1--       5.242                 13.828                  2.748
 ROA1   Fr= 1--      15.080                 12.809                -13.418
 CID1   Fr= 1--       2.877                  0.926                 -4.882
 Raman2 Fr= 1--       2.245                  5.264                  0.870
 ROA2   Fr= 1--      -1.315                  7.278                 -3.844
 CID2   Fr= 1--      -0.586                  1.383                 -4.420
 Raman3 Fr= 1--       4.491                 10.527                  1.740
 ROA3   Fr= 1--      15.080                 12.809                -13.418
 CID3   Fr= 1--       3.358                  1.217                 -7.713
 RC180  Fr= 1--       0.713                  0.523                  0.266
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.04  -0.00    -0.02   0.10  -0.08     0.04   0.00  -0.04
     2   6     0.14   0.12  -0.02     0.06  -0.12   0.16     0.03   0.05   0.08
     3   6    -0.09   0.03   0.06    -0.07   0.08  -0.00    -0.02  -0.14  -0.08
     4   6    -0.07  -0.08  -0.02     0.01  -0.03   0.01     0.01   0.02   0.00
     5   8     0.02   0.07   0.04    -0.00   0.01   0.00     0.01  -0.02  -0.02
     6   6    -0.09  -0.05   0.02    -0.00   0.05  -0.12    -0.05  -0.03  -0.01
     7   7     0.03  -0.02  -0.02     0.01  -0.03  -0.02     0.02   0.04   0.05
     8   8     0.03  -0.02  -0.04     0.00  -0.00  -0.01    -0.01   0.01   0.02
     9   1    -0.26  -0.00   0.10    -0.04   0.07   0.01    -0.27   0.28  -0.23
    10   1     0.48   0.02   0.23     0.22  -0.24   0.23     0.04   0.31   0.26
    11   1    -0.01  -0.17  -0.12    -0.01  -0.02  -0.03     0.03   0.17   0.10
    12   1    -0.04  -0.01   0.08    -0.02   0.01   0.04    -0.05  -0.39  -0.04
    13   1    -0.10  -0.15   0.03    -0.05  -0.14   0.02    -0.00   0.50  -0.16
    14   1     0.21  -0.04  -0.06     0.02  -0.34   0.06     0.08  -0.09  -0.01
    15   1     0.02   0.32  -0.07    -0.05   0.13   0.23    -0.02   0.14   0.02
    16   1     0.20  -0.34   0.04     0.04   0.38   0.16     0.09  -0.10   0.05
    17   1     0.10  -0.02  -0.17     0.07   0.08   0.35    -0.08  -0.01  -0.00
    18   1     0.10   0.08   0.18     0.03  -0.28  -0.23    -0.08  -0.07  -0.18
    19   1     0.03   0.02  -0.26    -0.09  -0.26  -0.10    -0.00  -0.02   0.08
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1283.3970              1324.0365              1353.8863
 Red. masses --      1.4017                 1.6072                 1.4719
 Frc consts  --      1.3602                 1.6601                 1.5896
 IR Inten    --      2.4937                16.6902                 9.8618
 RamAct Fr= 1--     10.6415                 3.8443                 3.9190
  Dep-P Fr= 1--      0.5437                 0.3712                 0.7254
  Dep-U Fr= 1--      0.7044                 0.5414                 0.8408
 Alpha2 Fr= 1--      0.0421                 0.0315                 0.0017
 Beta2  Fr= 1--      1.2494                 0.3469                 0.5492
 AlphaG Fr= 1--     -0.0216                -0.0044                -0.0039
 Gamma2 Fr= 1--     -1.8144                 0.4992                 1.4197
 Delta2 Fr= 1--      1.6134                -0.9828                 1.0582
 Raman1 Fr= 1--      42.566                 15.377                 15.676
 ROA1   Fr= 1--    -122.552                 16.474                170.156
 CID1   Fr= 1--      -2.879                  1.071                 10.854
 Raman2 Fr= 1--      14.993                  4.163                  6.591
 ROA2   Fr= 1--     -56.452                 19.843                 25.608
 CID2   Fr= 1--      -3.765                  4.767                  3.886
 Raman3 Fr= 1--      29.985                  8.326                 13.181
 ROA3   Fr= 1--    -122.552                 16.474                170.156
 CID3   Fr= 1--      -4.087                  1.979                 12.909
 RC180  Fr= 1--       0.409                  0.083                  0.682
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.00   0.02     0.04  -0.01  -0.00     0.02   0.04  -0.02
     2   6     0.08  -0.02  -0.02    -0.12   0.07  -0.02     0.01  -0.12  -0.05
     3   6    -0.10  -0.02   0.00     0.04  -0.02   0.02     0.07   0.02   0.04
     4   6    -0.01  -0.08   0.02    -0.09  -0.11   0.00    -0.05  -0.07   0.00
     5   8     0.03  -0.00  -0.04     0.04   0.01  -0.04     0.02   0.01  -0.01
     6   6    -0.02   0.01   0.00     0.05   0.01  -0.02    -0.03  -0.01   0.04
     7   7     0.02  -0.00  -0.00    -0.00   0.01  -0.01    -0.02  -0.01  -0.04
     8   8    -0.02   0.04   0.04     0.01   0.03   0.02     0.00   0.02   0.01
     9   1     0.68   0.23  -0.20    -0.15  -0.02   0.04    -0.14   0.22  -0.02
    10   1    -0.12  -0.07  -0.24     0.51  -0.39   0.25    -0.16   0.68   0.32
    11   1     0.06   0.44   0.24     0.09   0.50   0.28     0.04   0.21   0.12
    12   1    -0.03  -0.06   0.03     0.02   0.08  -0.01     0.03   0.25   0.00
    13   1    -0.04   0.04  -0.03     0.01  -0.05   0.02     0.02  -0.26   0.08
    14   1     0.07   0.00  -0.02    -0.11  -0.06   0.05     0.03   0.17  -0.04
    15   1    -0.01   0.05  -0.02    -0.00  -0.18   0.04     0.02   0.13  -0.08
    16   1     0.04  -0.04   0.02    -0.06   0.08  -0.05    -0.01  -0.07   0.00
    17   1     0.11   0.01  -0.01    -0.12  -0.02  -0.01    -0.00   0.03   0.14
    18   1     0.09   0.02   0.15    -0.09   0.06  -0.08     0.04  -0.07  -0.05
    19   1    -0.01  -0.02  -0.13     0.03   0.05   0.09    -0.04  -0.07   0.11
                     31                     32                     33
                      A                      A                      A
 Frequencies --   1386.0551              1410.8789              1425.0914
 Red. masses --      1.3274                 1.2548                 1.4555
 Frc consts  --      1.5025                 1.4717                 1.7415
 IR Inten    --      2.0184                 8.6047                 4.7568
 RamAct Fr= 1--      3.8611                 0.1695                 2.2671
  Dep-P Fr= 1--      0.7494                 0.7449                 0.4920
  Dep-U Fr= 1--      0.8568                 0.8538                 0.6595
 Alpha2 Fr= 1--      0.0000                 0.0000                 0.0116
 Beta2  Fr= 1--      0.5513                 0.0241                 0.2492
 AlphaG Fr= 1--     -0.0013                 0.0001                 0.0187
 Gamma2 Fr= 1--      0.7965                 0.0388                 0.5513
 Delta2 Fr= 1--     -1.1430                -0.0745                -0.4888
 Raman1 Fr= 1--      15.444                  0.678                  9.068
 ROA1   Fr= 1--      39.885                  1.343                 37.281
 CID1   Fr= 1--       2.583                  1.980                  4.111
 Raman2 Fr= 1--       6.616                  0.289                  2.990
 ROA2   Fr= 1--      28.260                  1.528                 17.141
 CID2   Fr= 1--       4.271                  5.280                  5.732
 Raman3 Fr= 1--      13.232                  0.579                  5.980
 ROA3   Fr= 1--      39.885                  1.343                 37.281
 CID3   Fr= 1--       3.014                  2.319                  6.234
 RC180  Fr= 1--       0.714                  0.708                  0.319
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01  -0.04    -0.03  -0.05  -0.09     0.03   0.02   0.05
     2   6    -0.04  -0.05  -0.09     0.00   0.03   0.03    -0.04   0.02  -0.03
     3   6    -0.09   0.01  -0.00     0.01  -0.02   0.00    -0.03  -0.09   0.09
     4   6     0.03   0.05   0.00     0.00   0.00   0.00     0.06   0.09  -0.01
     5   8    -0.01  -0.01   0.01     0.00  -0.00  -0.00    -0.02  -0.02   0.01
     6   6     0.01   0.01   0.03     0.02  -0.10  -0.02     0.02  -0.04   0.00
     7   7     0.02   0.01   0.03    -0.00   0.00  -0.01    -0.01  -0.01  -0.05
     8   8    -0.00  -0.01  -0.01     0.00  -0.00  -0.00    -0.01  -0.01  -0.00
     9   1     0.46  -0.35   0.09    -0.07   0.12  -0.05     0.20   0.60  -0.23
    10   1     0.41   0.17   0.46    -0.02  -0.10  -0.08     0.27  -0.09   0.17
    11   1    -0.02  -0.10  -0.06     0.00   0.00   0.00    -0.02  -0.16  -0.08
    12   1    -0.02  -0.18  -0.00     0.01   0.02  -0.01     0.00   0.27   0.06
    13   1    -0.02   0.17  -0.05    -0.00  -0.03   0.01    -0.05  -0.19   0.04
    14   1    -0.01   0.04   0.01    -0.14   0.34  -0.14    -0.13   0.11  -0.02
    15   1     0.03   0.01  -0.11     0.08   0.36   0.11     0.06   0.17   0.00
    16   1    -0.09  -0.02  -0.07    -0.13   0.34   0.15    -0.15   0.13  -0.02
    17   1    -0.00   0.01   0.23     0.13  -0.03   0.36    -0.13   0.01  -0.20
    18   1     0.07   0.07   0.05     0.18   0.26   0.28    -0.14  -0.10  -0.16
    19   1    -0.03   0.04   0.21    -0.05   0.23   0.30     0.04  -0.12  -0.15
                     34                     35                     36
                      A                      A                      A
 Frequencies --   1432.8556              1487.9467              1495.9643
 Red. masses --      1.2624                 1.0481                 1.0471
 Frc consts  --      1.5270                 1.3672                 1.3807
 IR Inten    --      6.8940                 1.6835                 1.4103
 RamAct Fr= 1--      1.3446                 5.2030                 3.7803
  Dep-P Fr= 1--      0.7410                 0.7497                 0.7486
  Dep-U Fr= 1--      0.8512                 0.8570                 0.8562
 Alpha2 Fr= 1--      0.0002                 0.0000                 0.0001
 Beta2  Fr= 1--      0.1908                 0.7431                 0.5395
 AlphaG Fr= 1--     -0.0007                -0.0004                 0.0022
 Gamma2 Fr= 1--      0.0587                 0.4222                -0.0252
 Delta2 Fr= 1--     -0.0025                 0.1617                 0.0804
 Raman1 Fr= 1--       5.378                 20.812                 15.121
 ROA1   Fr= 1--       5.558                 45.705                  0.152
 CID1   Fr= 1--       1.033                  2.196                  0.010
 Raman2 Fr= 1--       2.289                  8.918                  6.474
 ROA2   Fr= 1--       1.430                  8.838                 -1.249
 CID2   Fr= 1--       0.624                  0.991                 -0.193
 Raman3 Fr= 1--       4.578                 17.835                 12.947
 ROA3   Fr= 1--       5.558                 45.705                  0.152
 CID3   Fr= 1--       1.214                  2.563                  0.012
 RC180  Fr= 1--       0.702                  0.714                  0.712
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03   0.07     0.03  -0.02   0.00    -0.00  -0.03   0.02
     2   6     0.00  -0.01  -0.01    -0.01  -0.01  -0.00     0.01  -0.03  -0.02
     3   6    -0.01   0.05  -0.04    -0.00   0.00   0.01    -0.01   0.00   0.00
     4   6    -0.02  -0.04   0.00     0.01   0.01  -0.00     0.00   0.00  -0.00
     5   8     0.01   0.01  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
     6   6     0.01  -0.09   0.00    -0.04  -0.00  -0.00     0.01   0.01  -0.03
     7   7     0.01   0.00   0.03    -0.00  -0.00  -0.00    -0.00   0.00   0.00
     8   8     0.00   0.01   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     9   1     0.03  -0.35   0.12     0.03   0.02  -0.00     0.04  -0.02   0.00
    10   1    -0.04   0.06  -0.01     0.01  -0.01   0.02     0.00   0.09   0.05
    11   1     0.01   0.07   0.04    -0.00  -0.02  -0.01    -0.00  -0.00  -0.00
    12   1    -0.01  -0.15  -0.01     0.00   0.02   0.01     0.00  -0.02  -0.02
    13   1     0.01   0.13  -0.03    -0.01  -0.02   0.00     0.01  -0.01   0.01
    14   1    -0.09   0.36  -0.15     0.42   0.17  -0.19    -0.40   0.08   0.06
    15   1     0.09   0.37   0.02    -0.06  -0.27  -0.11    -0.08   0.05   0.47
    16   1    -0.17   0.34   0.14     0.23   0.19   0.33     0.20  -0.25  -0.04
    17   1    -0.08   0.02  -0.30    -0.28  -0.04   0.27     0.21  -0.00   0.21
    18   1    -0.18  -0.19  -0.22    -0.28   0.39  -0.04    -0.33   0.14  -0.19
    19   1     0.06  -0.15  -0.29     0.09  -0.02  -0.27     0.17   0.36  -0.27
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1506.6877              1514.3673              1671.1224
 Red. masses --      1.0555                 1.0457                 1.0879
 Frc consts  --      1.4117                 1.4129                 1.7901
 IR Inten    --      5.6662                14.4676                34.4839
 RamAct Fr= 1--      6.6872                 1.3452                 2.7622
  Dep-P Fr= 1--      0.7470                 0.6759                 0.5302
  Dep-U Fr= 1--      0.8552                 0.8066                 0.6930
 Alpha2 Fr= 1--      0.0003                 0.0018                 0.0118
 Beta2  Fr= 1--      0.9532                 0.1808                 0.3190
 AlphaG Fr= 1--     -0.0020                -0.0010                -0.0079
 Gamma2 Fr= 1--     -0.1777                -0.1221                -0.3237
 Delta2 Fr= 1--      0.2309                 0.1845                 0.0820
 Raman1 Fr= 1--      26.749                  5.381                 11.049
 ROA1   Fr= 1--      -9.670                 -5.816                -28.448
 CID1   Fr= 1--      -0.362                 -1.081                 -2.575
 Raman2 Fr= 1--      11.438                  2.170                  3.828
 ROA2   Fr= 1--      -6.112                 -4.406                 -8.424
 CID2   Fr= 1--      -0.534                 -2.030                 -2.200
 Raman3 Fr= 1--      22.876                  4.340                  7.657
 ROA3   Fr= 1--      -9.670                 -5.816                -28.448
 CID3   Fr= 1--      -0.423                 -1.340                 -3.715
 RC180  Fr= 1--       0.710                  0.613                  0.386
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.03   0.00    -0.04  -0.01   0.01     0.00   0.00   0.00
     2   6    -0.02   0.01  -0.03    -0.03  -0.00   0.00     0.01   0.01   0.00
     3   6    -0.00  -0.00   0.01     0.00  -0.01   0.01    -0.02  -0.01   0.01
     4   6     0.00   0.01  -0.00     0.00   0.01   0.00     0.00   0.00   0.00
     5   8    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
     6   6    -0.02  -0.01  -0.04    -0.02  -0.00   0.01    -0.00  -0.00  -0.00
     7   7     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.03   0.07   0.00
     8   8     0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     9   1     0.04  -0.01   0.00     0.00   0.04  -0.02     0.02   0.05  -0.01
    10   1     0.06   0.00   0.03     0.05  -0.02   0.07     0.02  -0.01   0.00
    11   1    -0.00  -0.01  -0.01     0.00  -0.01  -0.00    -0.00  -0.00  -0.00
    12   1    -0.00   0.01   0.01     0.01  -0.02  -0.03     0.14  -0.49  -0.46
    13   1     0.00   0.01  -0.00     0.02  -0.03   0.02     0.51  -0.43   0.27
    14   1    -0.03   0.32  -0.15     0.32   0.04  -0.10    -0.00  -0.00   0.00
    15   1    -0.14  -0.23   0.44    -0.00  -0.15  -0.21     0.00   0.01   0.00
    16   1     0.46  -0.05   0.32     0.02   0.18   0.15    -0.00  -0.00  -0.00
    17   1    -0.01   0.02  -0.24     0.59   0.05  -0.09    -0.05  -0.00  -0.02
    18   1     0.25  -0.23   0.09    -0.06  -0.33  -0.20     0.00   0.01   0.00
    19   1    -0.11  -0.18   0.24     0.08   0.47   0.06    -0.01  -0.04  -0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1801.9880              3033.1170              3033.8824
 Red. masses --      9.5575                 1.0779                 1.0377
 Frc consts  --     18.2852                 5.8427                 5.6274
 IR Inten    --    260.1820                 8.4301                21.9677
 RamAct Fr= 1--     12.5441               147.1480                81.1959
  Dep-P Fr= 1--      0.1328                 0.2407                 0.0277
  Dep-U Fr= 1--      0.2345                 0.3881                 0.0539
 Alpha2 Fr= 1--      0.2025                 1.7895                 1.6909
 Beta2  Fr= 1--      0.4903                 9.5171                 0.7296
 AlphaG Fr= 1--     -0.0694                -0.2622                 0.0397
 Gamma2 Fr= 1--     -0.3749                -9.8180                 1.5853
 Delta2 Fr= 1--      0.0270                -6.0354                 1.0975
 Raman1 Fr= 1--      50.176                588.592                324.784
 ROA1   Fr= 1--     -35.130              -1135.660                187.306
 CID1   Fr= 1--      -0.700                 -1.929                  0.577
 Raman2 Fr= 1--       5.884                114.205                  8.755
 ROA2   Fr= 1--      -9.214               -187.348                 29.267
 CID2   Fr= 1--      -1.566                 -1.640                  3.343
 Raman3 Fr= 1--      11.768                228.411                 17.509
 ROA3   Fr= 1--     -35.130              -1135.660                187.306
 CID3   Fr= 1--      -2.985                 -4.972                 10.697
 RC180  Fr= 1--      -0.531                 -0.224                 -0.892
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00    -0.01  -0.00   0.02     0.01   0.00   0.02
     2   6     0.01  -0.01   0.01     0.05   0.03  -0.05    -0.01  -0.01   0.01
     3   6     0.02  -0.00  -0.05     0.00   0.00   0.01    -0.00  -0.00  -0.00
     4   6    -0.31   0.26   0.58    -0.00   0.00   0.00     0.00   0.00  -0.00
     5   8     0.02  -0.03  -0.05     0.00  -0.00  -0.00     0.00  -0.00   0.00
     6   6    -0.00  -0.00  -0.00    -0.01   0.00   0.01    -0.00   0.04   0.00
     7   7    -0.00  -0.01   0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
     8   8     0.18  -0.19  -0.36     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     9   1     0.19   0.10  -0.09    -0.01  -0.04  -0.10     0.01   0.02   0.05
    10   1    -0.05   0.02  -0.05    -0.55  -0.39   0.60     0.14   0.10  -0.16
    11   1     0.06   0.41   0.23    -0.00   0.00  -0.00     0.00  -0.00   0.00
    12   1    -0.02  -0.00   0.02    -0.00  -0.00   0.00    -0.00   0.00  -0.00
    13   1    -0.04  -0.03   0.01    -0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.02   0.00  -0.00    -0.03  -0.05  -0.12    -0.12  -0.19  -0.47
    15   1    -0.00   0.00   0.01     0.14  -0.02   0.03     0.48  -0.08   0.09
    16   1     0.02   0.00   0.02     0.02   0.02  -0.03    -0.30  -0.25   0.38
    17   1    -0.01   0.00   0.01     0.01  -0.12   0.00     0.02  -0.18   0.00
    18   1    -0.05   0.02  -0.01     0.20   0.12  -0.22     0.12   0.08  -0.13
    19   1     0.01   0.00  -0.06    -0.13   0.03  -0.03    -0.22   0.06  -0.05
                     43                     44                     45
                      A                      A                      A
 Frequencies --   3039.0645              3070.1275              3093.8015
 Red. masses --      1.0385                 1.0852                 1.1021
 Frc consts  --      5.6510                 6.0266                 6.2151
 IR Inten    --     19.1473                12.6462                 0.9813
 RamAct Fr= 1--    218.0365                93.3888                11.0919
  Dep-P Fr= 1--      0.0303                 0.1384                 0.7110
  Dep-U Fr= 1--      0.0587                 0.2431                 0.8311
 Alpha2 Fr= 1--      4.5132                 1.4867                 0.0075
 Beta2  Fr= 1--      2.1346                 3.7836                 1.5364
 AlphaG Fr= 1--     -0.4146                 0.8432                 0.0048
 Gamma2 Fr= 1--      0.4982                 9.4379                 4.7855
 Delta2 Fr= 1--     -0.0370                 6.1313                 2.7152
 Raman1 Fr= 1--     872.146                373.555                 44.367
 ROA1   Fr= 1--      46.639               1102.243                546.295
 CID1   Fr= 1--       0.053                  2.951                 12.313
 Raman2 Fr= 1--      25.615                 45.403                 18.437
 ROA2   Fr= 1--      12.252                177.461                 93.131
 CID2   Fr= 1--       0.478                  3.909                  5.051
 Raman3 Fr= 1--      51.231                 90.806                 36.874
 ROA3   Fr= 1--      46.639               1102.243                546.295
 CID3   Fr= 1--       0.910                 12.138                 14.815
 RC180  Fr= 1--      -0.883                 -0.514                  0.662
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.04    -0.00   0.00   0.00    -0.07   0.01   0.02
     2   6     0.01   0.01  -0.01     0.00   0.00  -0.01    -0.00  -0.00   0.00
     3   6     0.00  -0.00  -0.00    -0.01  -0.03  -0.08     0.00   0.00   0.00
     4   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
     5   8     0.00  -0.00   0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
     6   6    -0.01   0.02   0.01     0.00  -0.00   0.01     0.05   0.01  -0.02
     7   7    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     8   8     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     9   1    -0.00   0.00   0.01     0.11   0.39   0.90    -0.00  -0.01  -0.02
    10   1    -0.15  -0.11   0.16    -0.06  -0.04   0.06     0.01   0.00  -0.01
    11   1     0.00  -0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.00   0.00   0.00    -0.01  -0.00  -0.00     0.00  -0.00   0.00
    13   1     0.00  -0.00  -0.00     0.00  -0.00  -0.02     0.00  -0.00   0.00
    14   1    -0.07  -0.10  -0.25    -0.01  -0.02  -0.04     0.01  -0.01  -0.02
    15   1     0.24  -0.04   0.05    -0.04   0.01  -0.00    -0.42   0.08  -0.09
    16   1    -0.11  -0.09   0.14     0.05   0.04  -0.05    -0.22  -0.20   0.29
    17   1    -0.04   0.45  -0.00     0.00  -0.01  -0.00    -0.01  -0.12   0.00
    18   1    -0.32  -0.20   0.36     0.03   0.02  -0.03     0.29   0.19  -0.35
    19   1     0.51  -0.13   0.12     0.02  -0.01   0.01     0.57  -0.14   0.15
                     46                     47                     48
                      A                      A                      A
 Frequencies --   3097.0886              3099.9281              3107.1690
 Red. masses --      1.1018                 1.1008                 1.1009
 Frc consts  --      6.2265                 6.2323                 6.2624
 IR Inten    --     33.0354                52.3696                28.8106
 RamAct Fr= 1--     75.0456               100.9204                49.5358
  Dep-P Fr= 1--      0.7492                 0.6001                 0.5516
  Dep-U Fr= 1--      0.8566                 0.7501                 0.7110
 Alpha2 Fr= 1--      0.0010                 0.2801                 0.1877
 Beta2  Fr= 1--     10.7145                12.6167                 5.8698
 AlphaG Fr= 1--     -0.0225                -0.1558                 0.2487
 Gamma2 Fr= 1--    -14.1420                 6.6206                 1.0523
 Delta2 Fr= 1--     -7.9962                 4.9946                -1.2839
 Raman1 Fr= 1--     300.182                403.682                198.143
 ROA1   Fr= 1--   -1613.507                795.408                 59.932
 CID1   Fr= 1--      -5.375                  1.970                  0.302
 Raman2 Fr= 1--     128.573                151.400                 70.438
 ROA2   Fr= 1--    -275.438                118.938                 35.526
 CID2   Fr= 1--      -2.142                  0.786                  0.504
 Raman3 Fr= 1--     257.147                302.800                140.876
 ROA3   Fr= 1--   -1613.507                795.408                 59.932
 CID3   Fr= 1--      -6.275                  2.627                  0.425
 RC180  Fr= 1--       0.713                  0.500                  0.422
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.00    -0.05   0.02   0.00    -0.01  -0.08   0.03
     2   6     0.00   0.00  -0.00    -0.01  -0.01   0.01    -0.01  -0.01   0.01
     3   6    -0.00  -0.00  -0.01     0.00   0.00   0.00    -0.00  -0.00   0.00
     4   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
     5   8     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     6   6    -0.04  -0.00  -0.08    -0.06  -0.01   0.03    -0.01  -0.00   0.01
     7   7     0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     8   8    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
     9   1     0.01   0.03   0.07    -0.01  -0.02  -0.04    -0.00  -0.00  -0.01
    10   1    -0.03  -0.02   0.03     0.11   0.08  -0.12     0.08   0.06  -0.09
    11   1    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    12   1    -0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
    13   1    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.01
    14   1     0.18   0.30   0.70    -0.04  -0.04  -0.09    -0.02  -0.03  -0.06
    15   1     0.47  -0.09   0.07     0.47  -0.10   0.10     0.07  -0.01   0.02
    16   1    -0.20  -0.16   0.22     0.31   0.28  -0.40     0.08   0.07  -0.10
    17   1    -0.01   0.05   0.00     0.01  -0.28  -0.00    -0.07   0.81   0.01
    18   1     0.05   0.04  -0.06     0.14   0.10  -0.18     0.32   0.18  -0.37
    19   1     0.08  -0.02   0.02     0.46  -0.11   0.12    -0.12   0.01  -0.02
                     49                     50                     51
                      A                      A                      A
 Frequencies --   3489.2402              3558.4042              3711.1947
 Red. masses --      1.0491                 1.0922                 1.0639
 Frc consts  --      7.5257                 8.1482                 8.6336
 IR Inten    --      1.1706                 4.6949                51.5040
 RamAct Fr= 1--    124.7703                52.0619               180.6314
  Dep-P Fr= 1--      0.0915                 0.6481                 0.2415
  Dep-U Fr= 1--      0.1676                 0.7865                 0.3890
 Alpha2 Fr= 1--      2.2306                 0.0954                 2.1921
 Beta2  Fr= 1--      3.4849                 6.8244                11.7122
 AlphaG Fr= 1--      0.2690                 0.1213                 0.0164
 Gamma2 Fr= 1--      1.0402                 0.0781                -1.9965
 Delta2 Fr= 1--     -0.5376                 1.8600                -1.8302
 Raman1 Fr= 1--     499.081                208.248                722.526
 ROA1   Fr= 1--      82.654                 67.016               -250.230
 CID1   Fr= 1--       0.166                  0.322                 -0.346
 Raman2 Fr= 1--      41.819                 81.892                140.547
 ROA2   Fr= 1--      29.265                -13.007                -33.274
 CID2   Fr= 1--       0.700                 -0.159                 -0.237
 Raman3 Fr= 1--      83.638                163.784                281.093
 ROA3   Fr= 1--      82.654                 67.016               -250.230
 CID3   Fr= 1--       0.988                  0.409                 -0.890
 RC180  Fr= 1--      -0.665                  0.573                 -0.222
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     2   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     3   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
     4   6     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     5   8     0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.04  -0.02   0.04
     6   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
     7   7     0.04  -0.03  -0.02    -0.04  -0.01  -0.07    -0.00  -0.00  -0.00
     8   8    -0.00   0.00   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.01     0.00   0.01   0.02     0.00   0.00   0.00
    10   1    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    11   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.68   0.34  -0.64
    12   1    -0.54   0.16  -0.39     0.59  -0.18   0.38     0.00  -0.00   0.00
    13   1    -0.05   0.29   0.66    -0.09   0.28   0.62    -0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    15   1    -0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
    16   1    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
    17   1    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    18   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    19   1    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  8 and mass  15.99491
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Molecular mass:   117.07898 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   757.782141010.508451267.05896
           X            0.99831  -0.04791   0.03290
           Y            0.04773   0.99884   0.00605
           Z           -0.03315  -0.00447   0.99944
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.11430     0.08571     0.06836
 Rotational constants (GHZ):           2.38161     1.78597     1.42435
 Zero-point vibrational energy     431688.5 (Joules/Mol)
                                  103.17602 (Kcal/Mol)
 Warning -- explicit consideration of  13 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     56.05   132.62   254.84   318.29   351.98
          (Kelvin)            355.49   393.70   426.75   510.84   561.82
                              654.02   756.86   888.90   965.75  1062.19
                             1180.13  1215.33  1324.61  1350.89  1374.91
                             1401.90  1565.38  1616.50  1634.23  1652.79
                             1735.99  1788.88  1846.52  1904.99  1947.94
                             1994.22  2029.94  2050.39  2061.56  2140.82
                             2152.36  2167.79  2178.84  2404.37  2592.66
                             4363.98  4365.08  4372.54  4417.23  4451.29
                             4456.02  4460.11  4470.52  5020.24  5119.75
                             5339.58
 
 Zero-point correction=                           0.164421 (Hartree/Particle)
 Thermal correction to Energy=                    0.173888
 Thermal correction to Enthalpy=                  0.174833
 Thermal correction to Gibbs Free Energy=         0.130080
 Sum of electronic and zero-point Energies=           -402.405740
 Sum of electronic and thermal Energies=              -402.396273
 Sum of electronic and thermal Enthalpies=            -402.395329
 Sum of electronic and thermal Free Energies=         -402.440082
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  109.117             34.316             94.190
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.188
 Rotational               0.889              2.981             28.364
 Vibrational            107.339             28.355             25.638
 Vibration     1          0.594              1.981              5.311
 Vibration     2          0.602              1.955              3.613
 Vibration     3          0.628              1.871              2.358
 Vibration     4          0.648              1.809              1.949
 Vibration     5          0.660              1.772              1.769
 Vibration     6          0.661              1.768              1.751
 Vibration     7          0.676              1.722              1.573
 Vibration     8          0.690              1.680              1.436
 Vibration     9          0.731              1.565              1.144
 Vibration    10          0.758              1.491              0.998
 Vibration    11          0.813              1.351              0.782
 Vibration    12          0.881              1.192              0.596
 Vibration    13          0.978              0.994              0.420
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.147037D-59        -59.832572       -137.769589
 Total V=0       0.625139D+16         15.795977         36.371581
 Vib (Bot)       0.837470D-73        -73.077031       -168.266082
 Vib (Bot)    1  0.531157D+01          0.725223          1.669888
 Vib (Bot)    2  0.222968D+01          0.348243          0.801860
 Vib (Bot)    3  0.113506D+01          0.055020          0.126688
 Vib (Bot)    4  0.893680D+00         -0.048818         -0.112407
 Vib (Bot)    5  0.799801D+00         -0.097018         -0.223393
 Vib (Bot)    6  0.791003D+00         -0.101822         -0.234453
 Vib (Bot)    7  0.704950D+00         -0.151842         -0.349629
 Vib (Bot)    8  0.642395D+00         -0.192198         -0.442552
 Vib (Bot)    9  0.517933D+00         -0.285727         -0.657910
 Vib (Bot)   10  0.459609D+00         -0.337612         -0.777380
 Vib (Bot)   11  0.375850D+00         -0.424985         -0.978565
 Vib (Bot)   12  0.305139D+00         -0.515502         -1.186988
 Vib (Bot)   13  0.237252D+00         -0.624790         -1.438633
 Vib (V=0)       0.356056D+03          2.551518          5.875088
 Vib (V=0)    1  0.583506D+01          0.766045          1.763884
 Vib (V=0)    2  0.278506D+01          0.444834          1.024269
 Vib (V=0)    3  0.174031D+01          0.240626          0.554063
 Vib (V=0)    4  0.152404D+01          0.182997          0.421367
 Vib (V=0)    5  0.144323D+01          0.159335          0.366883
 Vib (V=0)    6  0.143578D+01          0.157088          0.361709
 Vib (V=0)    7  0.136427D+01          0.134899          0.310616
 Vib (V=0)    8  0.131405D+01          0.118611          0.273111
 Vib (V=0)    9  0.121990D+01          0.086324          0.198768
 Vib (V=0)   10  0.117915D+01          0.071568          0.164791
 Vib (V=0)   11  0.112551D+01          0.051350          0.118237
 Vib (V=0)   12  0.108576D+01          0.035732          0.082276
 Vib (V=0)   13  0.105343D+01          0.022607          0.052055
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.497935D+08          7.697172         17.723394
 Rotational      0.352603D+06          5.547286         12.773098
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3     3 3        33333333                                         1   1  1111111111 1111111                                     
     7     5 4        11000000                                         8   6  5544444333 2221110  9999 88  7  66  5  4 33222221      
     1     5 8        00997333                                         0   7  1098321852 8404328  7532 42  3  71  2  5 95974427  9 3 
     1     8 9        70740943                                         2   1  4768351644 3379648  4691 50  8  18  6  5 05747517  2 9 
 
     X     X X        XXXXXXXX                                         X   X  XXXXXXXXXX XXXXXXX  XXXX XX  X  XX  X  X XXXXXXXX  X X 
     X                XXX   X                                          X   X                XXX      X X   X   X             X       
     X                 XX                                              X   X                XXX      X X   X   X                     
     X                 X                                               X                    XXX      X X       X                     
                                                                       X                     XX      X X       X                     
                                                                       X                     X       X X       X                     
                                                                       X                     X       X                               
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                     X                                       
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
                                                                       X                                                             
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004546   -0.000003305    0.000003751
      2        6           0.000000605    0.000003259   -0.000005464
      3        6          -0.000007992    0.000009056   -0.000013643
      4        6          -0.000001127   -0.000003068    0.000009449
      5        8           0.000001732   -0.000007233   -0.000008233
      6        6           0.000005715   -0.000000859    0.000004602
      7        7           0.000004557   -0.000013873    0.000003218
      8        8           0.000004035    0.000007379   -0.000008715
      9        1           0.000001721   -0.000000424    0.000005609
     10        1          -0.000004859   -0.000002689    0.000004653
     11        1           0.000002239    0.000000517   -0.000001485
     12        1          -0.000004999    0.000002769   -0.000002319
     13        1           0.000000048    0.000001534    0.000006365
     14        1           0.000002121   -0.000000477    0.000001113
     15        1           0.000002697   -0.000001628    0.000000880
     16        1           0.000002521    0.000003466   -0.000002068
     17        1          -0.000003605    0.000002314    0.000004097
     18        1          -0.000000056    0.000003540    0.000000360
     19        1          -0.000000808   -0.000000276   -0.000002172
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013873 RMS     0.000004839
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.820628D+02  0.912709D+00 -0.147096D+01
      2   0.912709D+00  0.833682D+02  0.170031D+01
      3  -0.147096D+01  0.170031D+01  0.741025D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.191538D+01 -0.356433D+01 -0.818415D+00
      2   0.151489D+02 -0.250568D+01  0.251632D+02
      3   0.124843D+02 -0.266229D+02  0.289386D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.739754D+02 -0.270253D+02  0.275256D+02
      2  -0.383269D+02  0.112505D+02 -0.230495D+02
      3  -0.356485D+02  0.157748D+02 -0.447611D+01
      4  -0.188570D+02  0.315050D+02  0.546277D+01
      5   0.206409D+02  0.489322D+01  0.386836D+02
      6   0.987243D+01 -0.141803D+02  0.773327D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.646875D+01  0.213665D+01 -0.381989D+01  0.267234D+01  0.960464D+00
      2   0.213665D+01  0.109538D+01  0.151489D-01  0.960464D+00 -0.652432D+01
      3  -0.381989D+01  0.151489D-01  0.186471D+01  0.232375D+00 -0.952111D+00
                 6             7             8             9            10 
      1   0.232375D+00 -0.284898D+01  0.726671D-01  0.239167D+01  0.577499D+01
      2  -0.952111D+00  0.726671D-01 -0.452118D-01  0.308397D+01 -0.346817D+01
      3   0.265436D+01  0.239167D+01  0.308397D+01  0.407473D+00  0.323744D+01
                11            12            13            14            15 
      1  -0.346817D+01  0.323744D+01 -0.504351D+01 -0.205880D+01  0.879419D+00
      2  -0.109977D+01  0.236280D+00 -0.205880D+01  0.379969D+01  0.109248D+01
      3   0.236280D+00 -0.279850D+01  0.879419D+00  0.109248D+01 -0.390819D+01
                16            17            18            19            20 
      1   0.623309D+01  0.278850D+00 -0.342986D+01 -0.580877D+01  0.491835D+01
      2   0.278850D+00  0.115360D+01 -0.436481D+01  0.491835D+01  0.182598D+01
      3  -0.342986D+01 -0.436481D+01 -0.686039D+00 -0.212711D+01 -0.996482D+00
                21            22            23            24            25 
      1  -0.212711D+01  0.271950D+01  0.141444D+01 -0.134013D+00 -0.333944D+01
      2  -0.996482D+00  0.141444D+01 -0.120916D+01  0.673060D+00 -0.154253D+01
      3   0.109648D+01 -0.134013D+00  0.673060D+00  0.308583D+01  0.152381D+01
                26            27            28            29            30 
      1  -0.154253D+01  0.152381D+01 -0.246987D+00 -0.257907D+01  0.894785D-01
      2  -0.113669D+01  0.353047D+01 -0.257907D+01  0.869070D+00  0.124764D+01
      3   0.353047D+01  0.406697D+01  0.894785D-01  0.124764D+01  0.409510D+00
                31            32            33            34            35 
      1  -0.257324D+01 -0.107238D+01  0.263133D+01 -0.296905D+01  0.189133D+01
      2  -0.107238D+01 -0.845028D+00  0.127272D+01  0.189133D+01  0.287722D+00
      3   0.263133D+01  0.127272D+01 -0.312791D+01  0.107507D+01 -0.226854D+01
                36            37            38            39            40 
      1   0.107507D+01  0.337775D+01  0.152046D+01 -0.287612D+01  0.864292D+00
      2  -0.226854D+01  0.152046D+01  0.219000D+01 -0.166716D+01  0.152155D+01
      3  -0.328857D+01 -0.287612D+01 -0.166716D+01  0.100999D+01 -0.215403D+01
                41            42            43            44            45 
      1   0.152155D+01 -0.215403D+01 -0.417666D+01 -0.322870D+01  0.527844D+00
      2  -0.287449D+01 -0.251186D+01 -0.322870D+01 -0.436627D+01 -0.112718D+00
      3  -0.251186D+01  0.496027D+00  0.527844D+00 -0.112718D+00 -0.257165D+01
                46            47            48            49            50 
      1  -0.656655D+01  0.327089D+01 -0.210186D+01  0.227082D+01  0.195768D+01
      2   0.327089D+01  0.149754D+01  0.832330D-01  0.195768D+01 -0.282163D+01
      3  -0.210186D+01  0.832330D-01  0.272271D+01 -0.236524D+00 -0.422136D+00
                51            52            53            54            55 
      1  -0.236524D+00 -0.256629D+01 -0.226097D-01  0.237344D+01  0.470786D+01
      2  -0.422136D+00 -0.226097D-01  0.140366D+00  0.451589D+01 -0.229383D+01
      3   0.381422D+01  0.237344D+01  0.451589D+01  0.318519D+01  0.250645D+01
                56            57            58            59            60 
      1  -0.229383D+01  0.250645D+01 -0.120252D+01  0.528049D+00 -0.431373D+00
      2   0.178443D+01 -0.391158D+00  0.528049D+00  0.298319D+01 -0.147524D+01
      3  -0.391158D+00  0.180856D+01 -0.431373D+00 -0.147524D+01 -0.137920D+01
                61            62            63            64            65 
      1   0.260809D+01 -0.596993D+00  0.176677D+01 -0.373945D+01  0.187138D+01
      2  -0.596993D+00 -0.216395D+01 -0.103163D+01  0.187138D+01 -0.195744D+01
      3   0.176677D+01 -0.103163D+01 -0.310399D+01  0.299667D+01 -0.664629D+00
                66            67            68            69            70 
      1   0.299667D+01  0.321810D+01 -0.118194D+01 -0.134372D+01  0.508908D+01
      2  -0.664629D+00 -0.118194D+01  0.392407D+01  0.155521D+01 -0.450551D+00
      3  -0.190842D+01 -0.134372D+01  0.155521D+01  0.256906D+01 -0.300115D+01
                71            72            73            74            75 
      1  -0.450551D+00 -0.300115D+01  0.362484D+00 -0.784375D+00 -0.105034D+01
      2   0.333650D+01  0.187602D+01 -0.784375D+00 -0.240535D+00 -0.468430D-01
      3   0.187602D+01  0.790894D+01 -0.105034D+01 -0.468430D-01 -0.628717D+00
                76            77            78            79            80 
      1  -0.117226D+01 -0.305983D+00 -0.170471D+00 -0.104523D+01  0.132663D+00
      2  -0.305983D+00 -0.872404D+00 -0.158039D+01  0.132663D+00 -0.170249D+01
      3  -0.170471D+00 -0.158039D+01 -0.202826D+01 -0.934964D+00 -0.158907D+01
                81            82            83            84            85 
      1  -0.934964D+00  0.326729D+01  0.159898D+01 -0.259138D+01  0.264678D+01
      2  -0.158907D+01  0.159898D+01  0.170923D+01 -0.742458D+00  0.173912D+01
      3  -0.764807D+01 -0.259138D+01 -0.742458D+00  0.265428D+01 -0.955291D+00
                86            87            88            89            90 
      1   0.173912D+01 -0.955291D+00 -0.376903D+01 -0.733976D+00  0.285556D+01
      2   0.144164D+01 -0.151485D+01 -0.733976D+00 -0.181616D+01  0.187108D+01
      3  -0.151485D+01  0.199066D+01  0.285556D+01  0.187108D+01 -0.404465D+01
                91            92            93            94            95 
      1  -0.553606D+01 -0.399158D+01  0.169667D+01 -0.239392D+01 -0.257010D+01
      2  -0.399158D+01 -0.414529D+01  0.129391D+01 -0.257010D+01 -0.404994D+01
      3   0.169667D+01  0.129391D+01 -0.151329D+01  0.859746D+00  0.919209D+00
                96            97            98            99           100 
      1   0.859746D+00  0.355143D+01  0.283787D+01 -0.214967D+01 -0.490055D+01
      2   0.919209D+00  0.283787D+01  0.325108D+01 -0.184225D+01  0.314821D+01
      3  -0.103306D+01 -0.214967D+01 -0.184225D+01  0.174941D+01 -0.281540D+01
               101           102           103           104           105 
      1   0.314821D+01 -0.281540D+01  0.189468D+01 -0.164060D+01  0.811709D+00
      2  -0.274999D+01  0.162729D+01 -0.164060D+01  0.227772D+01 -0.100536D+01
      3   0.162729D+01 -0.215480D+01  0.811709D+00 -0.100536D+01  0.838446D+00
               106           107           108           109           110 
      1  -0.339085D+01  0.151747D+01 -0.219613D+01 -0.156825D+00  0.703307D+00
      2   0.151747D+01 -0.197377D+01  0.160130D+01  0.703307D+00 -0.518602D+00
      3  -0.219613D+01  0.160130D+01 -0.248282D+01  0.164630D+00 -0.439412D+00
               111           112           113           114           115 
      1   0.164630D+00  0.818390D+00 -0.413068D+00 -0.486932D+00  0.114983D+01
      2  -0.439412D+00 -0.413068D+00  0.279783D+01  0.117132D+01 -0.524617D+00
      3  -0.506363D-01 -0.486932D+00  0.117132D+01  0.183309D+01 -0.796029D-01
               116           117           118           119           120 
      1  -0.524617D+00 -0.796029D-01  0.569659D-01 -0.865506D+00 -0.782394D+00
      2   0.326137D+01  0.180712D+01 -0.865506D+00 -0.951207D+00 -0.512955D+00
      3   0.180712D+01  0.352757D+01 -0.782394D+00 -0.512955D+00 -0.114552D+01
               121           122           123           124           125 
      1  -0.643867D+00 -0.320363D+00 -0.104201D+00 -0.117867D+01  0.117990D+00
      2  -0.320363D+00 -0.237137D+01 -0.204576D+01  0.117990D+00 -0.339219D+01
      3  -0.104201D+00 -0.204576D+01 -0.239313D+01 -0.574122D+00 -0.348402D+01
               126           127           128           129           130 
      1  -0.574122D+00  0.923706D+01 -0.349591D+01  0.898573D+00 -0.168775D+01
      2  -0.348402D+01 -0.349591D+01  0.269733D+01 -0.143262D+00  0.161117D+01
      3  -0.643677D+01  0.898573D+00 -0.143262D+00  0.104477D+01 -0.112341D+00
               131           132           133           134           135 
      1   0.161117D+01 -0.112341D+00  0.129584D+01 -0.493806D+00  0.100007D+01
      2  -0.112301D+01  0.225910D+00 -0.493806D+00  0.573701D+00 -0.928123D+00
      3   0.225910D+00 -0.489892D+00  0.100007D+01 -0.928123D+00  0.148872D+00
               136           137           138           139           140 
      1  -0.151897D+01 -0.112471D+01  0.121186D+01 -0.105514D+01 -0.940085D+00
      2  -0.112471D+01 -0.203692D+01  0.739644D+00 -0.940085D+00 -0.289299D+01
      3   0.121186D+01  0.739644D+00 -0.163704D+01  0.503631D+00  0.141232D+01
               141           142           143           144           145 
      1   0.503631D+00  0.164958D+01  0.459501D+00 -0.117488D+01  0.588763D+00
      2   0.141232D+01  0.459501D+00  0.271574D+01 -0.210733D+01  0.879375D+00
      3  -0.168603D+01 -0.117488D+01 -0.210733D+01  0.257322D+01  0.428946D+00
               146           147           148           149           150 
      1   0.879375D+00  0.428946D+00  0.137680D+01  0.301051D+00  0.538400D+00
      2  -0.137105D+00 -0.495379D-02  0.301051D+00  0.870883D+01  0.162100D+01
      3  -0.495379D-02 -0.379979D+00  0.538400D+00  0.162100D+01  0.173513D+01
               151           152           153           154           155 
      1   0.606715D-01  0.722818D-01 -0.336779D+00 -0.165823D+01 -0.781203D+00
      2   0.722818D-01  0.615066D+00  0.796087D+00 -0.781203D+00 -0.106657D+01
      3  -0.336779D+00  0.796087D+00  0.302424D+00  0.147900D+01  0.385020D+00
               156           157           158           159           160 
      1   0.147900D+01 -0.115369D+01 -0.630989D+00  0.269498D+00  0.168561D+01
      2   0.385020D+00 -0.630989D+00 -0.466526D+00  0.107984D+01  0.351169D+00
      3  -0.267739D+01  0.269498D+00  0.107984D+01 -0.205159D+01 -0.129688D+01
               161           162           163           164           165 
      1   0.351169D+00 -0.129688D+01  0.922797D+01 -0.663240D+00  0.345477D+01
      2   0.104815D+01 -0.918261D+00 -0.663240D+00  0.123447D+01 -0.188529D-01
      3  -0.918261D+00  0.492300D+01  0.345477D+01 -0.188529D-01  0.228328D+01
               166           167           168           169           170 
      1  -0.155581D+01  0.110078D+01 -0.597217D+00  0.196095D+01 -0.138015D+00
      2   0.110078D+01  0.117911D+00  0.484633D+00 -0.138015D+00  0.213437D+00
      3  -0.597217D+00  0.484633D+00 -0.919578D+00  0.165979D+01 -0.435197D+00
               171 
      1   0.165979D+01
      2  -0.435197D+00
      3   0.146949D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.605952D+01  0.159601D+01 -0.121713D+01  0.333523D+00 -0.106563D+02
      2   0.248755D+00 -0.231966D+01  0.129645D+02 -0.255262D+01 -0.336864D+01
      3  -0.869576D+01 -0.294296D+01 -0.326242D+01  0.166841D+01  0.129286D+02
                 6             7             8             9            10 
      1  -0.700963D+01 -0.131674D+01 -0.651263D+00  0.353563D+01  0.155557D+01
      2   0.502368D+01  0.710092D+01  0.598294D+01 -0.242973D+01  0.112208D+02
      3   0.191400D+01 -0.231172D+01 -0.280296D+00 -0.390651D+01  0.489595D+01
                11            12            13            14            15 
      1  -0.223902D+00 -0.299583D+00 -0.157923D+01 -0.760653D+00 -0.359804D+01
      2   0.666489D-01  0.121100D+00 -0.384131D+01  0.933391D+00 -0.399193D+01
      3  -0.858928D+00 -0.208095D+01  0.570726D+01 -0.675230D+01  0.773618D+00
                16            17            18            19            20 
      1  -0.627781D+00  0.307893D+01  0.119022D+01 -0.371047D+01 -0.303572D+01
      2  -0.329408D+01 -0.441285D+01 -0.292731D+01 -0.677460D+01  0.388423D+00
      3   0.320381D+01  0.189014D+00  0.515830D+01 -0.105962D+01 -0.217923D+01
                21            22            23            24            25 
      1  -0.231532D+00 -0.742742D+00  0.497700D+01 -0.327795D+01  0.432476D+00
      2   0.168163D+01  0.148993D+01 -0.116090D+01  0.218291D+01 -0.101606D+02
      3   0.204571D+01  0.307566D+01 -0.113639D+01  0.143837D+01 -0.187340D+01
                26            27            28            29            30 
      1   0.338825D+01 -0.508306D+01  0.136738D+01  0.486759D+01  0.273286D+01
      2   0.402665D-01 -0.753258D-01 -0.954607D+01 -0.371183D+01  0.216797D+01
      3   0.108920D+01  0.462262D+00 -0.838444D+01 -0.397956D+01  0.651750D+00
                31            32            33            34            35 
      1   0.263958D+01 -0.620351D+01 -0.126316D+01  0.118503D+01  0.432496D+00
      2   0.229580D+01  0.229719D+01 -0.140663D+01 -0.496785D+01 -0.191573D+01
      3   0.202857D+01  0.534168D+01 -0.529480D+01 -0.644931D+01 -0.129713D+02
                36            37            38            39            40 
      1   0.419355D+01 -0.319722D+01 -0.918216D+00  0.168027D-01 -0.788569D+00
      2   0.119865D+02  0.486804D+01  0.393120D+01 -0.355945D+00 -0.882948D+00
      3   0.109454D+00 -0.634004D+00  0.543889D+00  0.437486D+00  0.601554D+01
                41            42            43            44            45 
      1   0.251776D+00 -0.462534D+01  0.366418D+01  0.468379D+01 -0.539040D+01
      2   0.358098D+01  0.543170D+00 -0.477503D+01  0.477807D+00  0.516090D+01
      3  -0.615111D+01 -0.192464D+01  0.166429D+01 -0.686562D+00 -0.291075D+01
                46            47            48            49            50 
      1  -0.527699D+01 -0.558816D+00  0.518867D+01 -0.980825D+00  0.989417D+00
      2  -0.668302D+01  0.827362D+00  0.569806D+01  0.311452D+00  0.248066D+00
      3   0.570006D+01 -0.130531D+02  0.357364D+01 -0.647169D+01  0.203164D+01
                51            52            53            54            55 
      1   0.572505D+01  0.321125D+01  0.122458D+02  0.503911D+01 -0.344483D+01
      2   0.622612D+01  0.121530D+01  0.794543D+01  0.600810D+01  0.594866D+01
      3   0.819388D+00  0.449548D+01  0.259884D-01 -0.128048D+02  0.106020D+02
                56            57            58            59            60 
      1   0.109156D+01 -0.604024D+01  0.476689D-01 -0.156866D+01  0.393960D+00
      2  -0.113535D+01  0.477960D+01  0.615385D-01  0.215103D+01 -0.447175D+00
      3  -0.102724D+02  0.637434D+01  0.176218D+01  0.301862D+01 -0.113269D+01
                61            62            63            64            65 
      1  -0.508092D+01  0.102155D+02  0.947511D+01  0.478185D+00 -0.413820D+01
      2   0.244069D+00  0.759485D+00  0.198856D+01  0.142278D+00  0.229749D+01
      3   0.396047D+01 -0.197069D+01  0.464097D+01  0.307070D+01 -0.574955D+01
                66            67            68            69            70 
      1   0.245617D+00 -0.100552D+01  0.309280D+01 -0.126250D+01 -0.283757D+00
      2   0.525970D+01  0.692027D+00 -0.462107D+01 -0.211535D+01 -0.211405D+01
      3  -0.126477D+01  0.213228D+01  0.484126D+01  0.442140D+01  0.547648D+01
                71            72            73            74            75 
      1   0.721733D+01  0.783863D-01  0.118370D+01  0.436189D+00  0.407659D+00
      2  -0.314853D+01 -0.140167D+02  0.116560D+00 -0.510494D+00 -0.223363D+00
      3   0.934086D+01  0.235988D+01  0.218254D-01 -0.116775D+01 -0.847526D+00
                76            77            78            79            80 
      1   0.181189D+00  0.202702D+01  0.124847D+01 -0.140348D+00  0.503759D+01
      2  -0.162252D+01 -0.109049D+00 -0.166479D+00 -0.287510D+01  0.338853D+00
      3   0.129136D+01 -0.430263D+00 -0.740313D+00  0.502251D+00 -0.427632D+00
                81            82            83            84            85 
      1   0.307032D+01 -0.670503D+00 -0.169531D+01 -0.262762D+00 -0.365004D+00
      2  -0.119040D+00 -0.117412D+01 -0.504220D-01  0.396957D+01  0.183953D+01
      3  -0.107901D+01 -0.145538D+01 -0.391537D+01  0.662366D+00  0.732220D+00
                86            87            88            89            90 
      1  -0.903485D+00 -0.806893D+00 -0.184704D+00  0.245051D+01 -0.209879D+00
      2  -0.978836D+00  0.283874D+01 -0.126275D+01  0.239789D+01 -0.433627D+01
      3  -0.234482D+01  0.176552D+01 -0.141821D+01  0.318014D+01 -0.178228D+01
                91            92            93            94            95 
      1   0.352040D+01  0.224689D+01 -0.335378D+01  0.254665D+01  0.258526D+01
      2  -0.284746D+01 -0.303941D+01  0.372512D+01 -0.204022D+01 -0.280164D+01
      3   0.185234D+01 -0.274867D+01 -0.739190D+00  0.751602D+00 -0.298290D+01
                96            97            98            99           100 
      1  -0.231145D+01 -0.314963D+01 -0.174129D+01  0.337380D+01  0.312538D+01
      2   0.275068D+01  0.308959D+01  0.346100D+01 -0.461874D+01 -0.555778D+01
      3   0.362008D+00 -0.765914D+00  0.295722D+01 -0.530599D+00 -0.109631D+02
               101           102           103           104           105 
      1   0.587589D-01  0.395542D+01 -0.251522D+00 -0.324646D+00 -0.142587D+01
      2   0.238621D+01 -0.608325D+00  0.183083D+01 -0.142335D+01  0.208678D+00
      3   0.438832D+01 -0.613683D+01  0.514170D+01 -0.243173D+01  0.157579D+01
               106           107           108           109           110 
      1   0.311065D+01 -0.330572D+00  0.297856D+01 -0.131589D+01  0.103667D+01
      2  -0.390550D+01  0.104248D+01 -0.104976D+01 -0.227476D+00  0.435851D+00
      3  -0.793804D+01  0.227158D+01 -0.439428D+01 -0.193592D+00 -0.861422D-01
               111           112           113           114           115 
      1   0.114234D+01  0.140777D+01 -0.575476D+01 -0.601780D+01  0.107660D+01
      2   0.372393D-01  0.434793D+00 -0.108944D+01 -0.108233D+01 -0.141352D+01
      3   0.100010D+01  0.188289D+01 -0.715870D+00 -0.352478D+00  0.401066D+01
               116           117           118           119           120 
      1  -0.610510D+01 -0.127316D+02 -0.732937D+00  0.226394D+00 -0.238391D+01
      2  -0.123223D+01 -0.144086D+01 -0.167835D+01 -0.107926D+01 -0.154409D+01
      3   0.460170D-01 -0.174231D-01  0.231966D+01  0.226292D+01  0.204379D+01
               121           122           123           124           125 
      1  -0.303554D-01 -0.181837D+01 -0.491490D+01 -0.170430D+01 -0.166347D+01
      2  -0.110200D+01 -0.347375D+01 -0.386309D+01 -0.415841D+01 -0.506078D+01
      3   0.334334D+01  0.436945D+01  0.391758D+01  0.308264D+01  0.548212D+01
               126           127           128           129           130 
      1  -0.107398D+02  0.314724D+01 -0.924069D+00  0.277103D+01 -0.102132D+01
      2  -0.102990D+02  0.483876D+01 -0.121293D+01  0.485078D+01 -0.632792D+00
      3   0.756374D+01 -0.108046D+02 -0.216410D+01 -0.168432D+01  0.211245D+01
               131           132           133           134           135 
      1   0.824838D+00 -0.189684D+01  0.155773D+01 -0.716715D+00  0.844625D+00
      2   0.121847D+01 -0.142823D+01  0.124236D+01 -0.169211D+01  0.983096D+00
      3  -0.575622D+00 -0.326217D+00 -0.191425D+01 -0.744102D+00  0.491721D+00
               136           137           138           139           140 
      1   0.288149D+01  0.131509D+01 -0.415719D+01  0.161005D+01  0.321431D+01
      2   0.286609D+01  0.940220D+00 -0.156026D+01  0.132068D+01  0.216681D+01
      3   0.709329D+01  0.475517D+01 -0.404632D+01  0.615557D+01  0.647584D+01
               141           142           143           144           145 
      1  -0.522160D+01 -0.271447D+01 -0.264808D+01  0.617004D+01  0.813342D+00
      2  -0.223952D+01 -0.369114D+01 -0.322959D+01  0.343111D+01  0.107451D+01
      3  -0.416080D+01 -0.540678D+01 -0.520958D+01  0.638420D+01 -0.136705D+01
               146           147           148           149           150 
      1  -0.102377D+01  0.739234D+00 -0.134479D+01  0.116553D+02 -0.257748D+01
      2  -0.101190D+01 -0.565936D+00 -0.159956D+01  0.356853D+01  0.266183D+01
      3   0.695950D+00  0.515158D-01  0.419440D+01 -0.160316D+02 -0.149921D+01
               151           152           153           154           155 
      1   0.877222D+00  0.785031D+00  0.865828D+00 -0.240204D+01 -0.291706D+01
      2  -0.185867D+01  0.134566D+01  0.526419D+00  0.830848D+01  0.240949D+01
      3  -0.275247D+00 -0.578724D+00 -0.208479D+01  0.430285D+00  0.426746D+00
               156           157           158           159           160 
      1   0.198201D+01 -0.117324D+01 -0.191837D+01  0.164545D+01  0.194400D+01
      2  -0.627242D+01  0.298399D+01  0.298503D+01 -0.395804D+01 -0.799721D+01
      3   0.513235D+00  0.150099D+01  0.629939D-01 -0.147828D+01  0.309877D+00
               161           162           163           164           165 
      1   0.438222D+01 -0.452024D+01 -0.338134D+01  0.255991D+01 -0.123552D+01
      2  -0.279789D+01  0.106636D+02 -0.587890D+01  0.123884D+01  0.292762D+01
      3  -0.803155D+00  0.430349D+00  0.711480D+01 -0.564019D+01  0.185799D+01
               166           167           168           169           170 
      1   0.125153D+01 -0.559480D+00  0.143920D+00 -0.139993D+01  0.162386D+01
      2   0.101341D+01 -0.122810D+00 -0.173704D+01 -0.144866D+01 -0.759145D+00
      3  -0.199438D+01  0.939557D+00 -0.813643D+00  0.164691D+01 -0.910128D+00
               171 
      1  -0.128988D+01
      2   0.129987D+01
      3   0.190958D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.281676D+02  0.935383D+01 -0.236355D+02  0.115655D+02  0.115454D+02
      2   0.238949D+02 -0.319581D+01  0.506245D+01 -0.581363D+01 -0.173004D+02
      3   0.427264D+01 -0.615802D+01  0.185731D+02 -0.575191D+01  0.575499D+01
      4   0.385012D+01  0.509286D+01 -0.146994D+01  0.434742D+01 -0.206931D+02
      5  -0.253504D+02  0.503747D+01 -0.397057D+01  0.722078D+01 -0.155565D+01
      6   0.208702D+01  0.265628D+01 -0.130310D+00  0.146321D+01 -0.108771D+02
                 6             7             8             9            10 
      1  -0.189428D+01 -0.180667D+02 -0.279059D+01  0.622973D+01  0.757145D+01
      2  -0.830072D+01  0.405864D+01 -0.603560D+01 -0.113912D+01 -0.329332D+01
      3   0.101950D+02  0.140080D+02  0.882619D+01 -0.509061D+01 -0.427813D+01
      4  -0.273831D+01 -0.415590D+00  0.295036D+00  0.111454D+02 -0.126913D+02
      5   0.694004D+01 -0.133857D+01  0.838044D+01  0.660300D+01  0.174956D+02
      6   0.530112D+00  0.160070D+01  0.496652D+00  0.750443D+01  0.613510D+01
                11            12            13            14            15 
      1  -0.120675D+02  0.129093D+02 -0.101910D+02 -0.308220D+01  0.327035D+01
      2   0.109455D+02 -0.785558D+01  0.110387D+02 -0.244401D+01 -0.142645D+01
      3   0.112208D+01 -0.505377D+01 -0.847724D+00  0.552620D+01 -0.184390D+01
      4  -0.258743D+01  0.250146D+01 -0.424399D+01  0.110719D+02  0.448172D+01
      5   0.294333D+01 -0.101304D+02 -0.824077D-02  0.726045D+01 -0.121985D+02
      6  -0.581084D+00 -0.957589D+00  0.127223D+01 -0.231953D+01 -0.925143D+00
                16            17            18            19            20 
      1   0.116672D+02  0.128204D+01 -0.123825D+02 -0.110806D+02 -0.577776D+01
      2  -0.817135D+01 -0.292602D+01  0.892511D+01  0.819191D+01  0.585798D+01
      3  -0.349584D+01  0.164398D+01  0.345740D+01  0.288872D+01 -0.802209D-01
      4  -0.174720D+01 -0.655106D+00 -0.120943D+02 -0.268892D+00 -0.470502D+01
      5  -0.110111D+02 -0.126485D+02  0.200757D+01 -0.619626D+01  0.989860D-01
      6  -0.218634D+01  0.106665D+01  0.118567D+01 -0.680085D+01 -0.345348D+01
                21            22            23            24            25 
      1   0.310301D+01  0.249193D+01  0.744373D+01  0.338656D+01  0.996151D+00
      2   0.174255D+01 -0.104958D+01 -0.917212D+01  0.629427D+01  0.197977D+01
      3  -0.484556D+01 -0.144234D+01  0.172839D+01 -0.968083D+01 -0.297592D+01
      4   0.520651D+00 -0.870807D+01 -0.271088D+01  0.139388D+01  0.668806D+01
      5   0.250591D+00  0.484951D+01 -0.131535D+01  0.637034D+00  0.159343D+01
      6   0.131591D+01  0.187772D+01  0.767607D+01 -0.649801D+01 -0.837594D+00
                26            27            28            29            30 
      1   0.664536D+01  0.808749D+01 -0.752013D+00  0.197428D+01 -0.766275D+00
      2   0.514420D+01  0.100619D+02  0.195525D+01 -0.215396D+01 -0.772823D+01
      3  -0.117896D+02 -0.181493D+02 -0.120324D+01  0.179680D+00  0.849451D+01
      4   0.380535D+01 -0.229429D+01  0.558078D+01 -0.303803D+00 -0.876968D+01
      5  -0.208654D+01 -0.468236D+01  0.463314D+01 -0.751696D+01 -0.370809D+01
      6   0.519197D+00 -0.432905D+01 -0.403842D+01 -0.246270D+01  0.226419D+01
                31            32            33            34            35 
      1   0.751256D+01  0.627210D+01 -0.727805D+01  0.100106D+02 -0.368593D+01
      2  -0.701576D+01 -0.106660D+02  0.100967D+02 -0.971089D+01 -0.286498D+01
      3  -0.496795D+00  0.439385D+01 -0.281864D+01 -0.299720D+00  0.655091D+01
      4  -0.239955D+01 -0.416039D+00 -0.575809D+01 -0.126107D+02  0.395361D+01
      5  -0.193001D+02 -0.527854D+01  0.482571D+01 -0.117604D+02  0.458115D+01
      6  -0.537598D+01 -0.807133D+01 -0.114117D+01  0.120839D+00 -0.226534D+01
                36            37            38            39            40 
      1  -0.167144D+01 -0.252155D+01 -0.162918D+01  0.836642D+01 -0.456464D+01
      2   0.957900D+01 -0.664022D+00 -0.173192D+01 -0.181902D+01  0.250124D+01
      3  -0.790756D+01  0.318557D+01  0.336110D+01 -0.654740D+01  0.206340D+01
      4   0.655423D+01 -0.903920D+01 -0.513057D+01  0.127560D+02  0.277664D+01
      5   0.186814D+02  0.130946D+02  0.884808D+01  0.162466D+01  0.120278D+02
      6  -0.397883D+01  0.870490D+01  0.791668D+01 -0.203374D+01  0.734295D+01
                41            42            43            44            45 
      1  -0.168733D+02  0.372028D+01  0.125041D+02  0.668933D+01 -0.482850D+01
      2   0.254870D+02  0.554562D+00 -0.172540D+01  0.312050D+01 -0.548813D+00
      3  -0.861365D+01 -0.427484D+01 -0.107787D+02 -0.980983D+01  0.537731D+01
      4   0.806420D+01  0.113617D+02  0.200958D+02  0.180364D+02 -0.150814D+01
      5   0.118332D+02  0.205149D+01  0.255233D+01  0.215515D+01  0.111742D+02
      6   0.984729D+01  0.597257D+01 -0.165288D+01  0.669517D+01  0.880822D+01
                46            47            48            49            50 
      1  -0.271688D+02  0.215277D+02 -0.850753D+01  0.143865D+02  0.149120D+01
      2   0.660058D+01 -0.149235D+02  0.749163D+01 -0.118151D+02  0.923702D+01
      3   0.205682D+02 -0.660418D+01  0.101589D+01 -0.257145D+01 -0.107282D+02
      4   0.272779D+02 -0.660317D+01  0.646347D+01 -0.324459D+01 -0.125309D+02
      5  -0.560776D+01  0.528252D+00  0.813402D+01  0.488436D+00 -0.371784D+01
      6   0.520209D+01  0.162990D+01 -0.109830D+02  0.165945D+00  0.247470D+01
                51            52            53            54            55 
      1   0.151009D+01 -0.100467D+02  0.288627D+01  0.214862D+02  0.786118D+01
      2   0.435052D+01  0.729640D+01  0.456847D+01 -0.142194D+02 -0.372328D+01
      3  -0.586061D+01  0.275029D+01 -0.745473D+01 -0.726681D+01 -0.413790D+01
      4  -0.756829D+00  0.778923D+01  0.149590D+01  0.433242D+01  0.169129D+02
      5   0.101165D+02  0.731482D+01  0.115273D+02  0.876282D+01 -0.106013D+02
      6  -0.141906D+02 -0.791235D+01 -0.168539D+02 -0.118648D+02  0.119486D+02
                56            57            58            59            60 
      1   0.702375D+00 -0.213455D+01 -0.140293D+01 -0.161579D+02  0.510699D+01
      2   0.333967D+01  0.390062D+01  0.444140D+01  0.260923D+02 -0.100976D+02
      3  -0.404204D+01 -0.176607D+01 -0.303848D+01 -0.993439D+01  0.499058D+01
      4  -0.457241D+01  0.863799D+01  0.294597D+01  0.663488D+01 -0.174151D+01
      5   0.530416D+01 -0.381167D+01  0.160552D+01 -0.204920D+01  0.127979D+01
      6  -0.515200D+01  0.895270D+01 -0.426257D+01 -0.146745D+02  0.258960D+01
                61            62            63            64            65 
      1  -0.796708D-01  0.844221D+01 -0.498538D+01  0.228792D+02 -0.290193D+01
      2   0.348996D+01 -0.132366D+02 -0.892198D+01 -0.167095D+02  0.871512D+00
      3  -0.341029D+01  0.479436D+01  0.139074D+02 -0.616970D+01  0.203042D+01
      4   0.660128D+01  0.239895D+00  0.894844D+01 -0.933605D+01  0.122083D+02
      5  -0.187646D+01  0.391142D+01 -0.368841D+01 -0.168977D+02  0.650483D+01
      6   0.916340D+01 -0.371525D+00 -0.129812D+02  0.354159D+01 -0.154140D+01
                66            67            68            69            70 
      1  -0.918660D+01 -0.847272D+01 -0.277712D+01  0.204858D+01 -0.116320D+02
      2   0.114972D+02  0.542272D+01  0.412802D+01 -0.618965D+01  0.113097D+02
      3  -0.231055D+01  0.304999D+01 -0.135089D+01  0.414107D+01  0.322285D+00
      4   0.571918D+01  0.109640D+02 -0.126525D+02 -0.708389D+01  0.642611D+01
      5   0.161639D+02  0.988483D+01 -0.671035D+01 -0.810682D+01  0.221562D+02
      6  -0.363890D+01 -0.325744D+01  0.446611D+01  0.100463D+02 -0.204025D+01
                71            72            73            74            75 
      1  -0.333718D+01 -0.276401D+01  0.523145D+00  0.685900D+00 -0.202790D+00
      2   0.409035D+00 -0.232270D+02 -0.445116D+01 -0.104755D+01 -0.205549D+01
      3   0.292815D+01  0.259910D+02  0.392801D+01  0.361647D+00  0.225828D+01
      4  -0.119017D+02 -0.960969D+01  0.216821D+00  0.212718D+01  0.386063D+00
      5  -0.691627D+01 -0.304335D+02  0.228682D+01  0.137054D+01  0.670634D+01
      6   0.805672D+01  0.754612D+01  0.139509D+01  0.168995D+00  0.295559D+00
                76            77            78            79            80 
      1   0.343349D+00 -0.432056D+01 -0.490725D+01 -0.122725D+01 -0.274154D+01
      2  -0.846760D+00 -0.989055D+00 -0.363187D+01 -0.158289D+01 -0.459263D+01
      3   0.503411D+00  0.530961D+01  0.853911D+01  0.281015D+01  0.733417D+01
      4   0.197274D+01  0.296127D+00  0.519227D+00 -0.100219D+00  0.583329D+00
      5   0.423224D+00  0.802883D+00  0.186317D+01  0.509530D+01  0.106444D+01
      6   0.541102D+00  0.367524D+01  0.719975D+01 -0.934197D-01  0.604898D+01
                81            82            83            84            85 
      1  -0.180929D+02  0.174890D+02  0.639005D+01 -0.100365D+02  0.648040D+01
      2  -0.171181D+02 -0.116872D+02 -0.451663D+01  0.763765D+01 -0.385530D+01
      3   0.352110D+02 -0.580179D+01 -0.187342D+01  0.239881D+01 -0.262510D+01
      4   0.240925D+00  0.980587D+01  0.899740D+01 -0.490127D+01  0.969423D+01
      5   0.586499D+01 -0.165073D+02 -0.533746D+01  0.153553D+02 -0.592757D+01
      6   0.342976D+01 -0.388750D+01 -0.278531D+01  0.328153D+01 -0.397784D+01
                86            87            88            89            90 
      1   0.320600D+01 -0.254702D+01 -0.863658D+01 -0.177700D+01  0.516066D+01
      2  -0.632838D+00  0.152280D+01  0.904485D+01  0.353652D+01 -0.116762D+02
      3  -0.257316D+01  0.102423D+01 -0.408265D+00 -0.175952D+01  0.651554D+01
      4   0.734662D+01 -0.679361D+01 -0.416455D+01 -0.588115D+01  0.732524D+01
      5  -0.710268D+01  0.829213D+01  0.162928D+02  0.777159D+01 -0.194555D+02
      6  -0.450896D+01  0.604466D+01  0.348309D+01  0.513464D+01 -0.604131D+01
                91            92            93            94            95 
      1   0.220622D+02  0.127233D+02 -0.696970D+01  0.447294D+01  0.299945D+01
      2  -0.607607D+01 -0.837830D+00  0.213281D+01  0.301643D+01  0.694135D+01
      3  -0.159861D+02 -0.118854D+02  0.483689D+01 -0.748937D+01 -0.994080D+01
      4   0.252000D+02  0.214617D+02 -0.782391D+01  0.150368D+02  0.183048D+02
      5  -0.838299D+01 -0.560351D+01  0.692453D+01 -0.303412D+01 -0.353307D+01
      6  -0.533430D+01 -0.348462D+01  0.381162D+01 -0.287152D+01 -0.404384D+01
                96            97            98            99           100 
      1  -0.758120D+00 -0.102410D+02 -0.556465D+01  0.381923D+01  0.328132D+01
      2  -0.168785D+01  0.255089D+01 -0.156410D+01 -0.800537D+00 -0.299133D-01
      3   0.244597D+01  0.769012D+01  0.712875D+01 -0.301870D+01 -0.325141D+01
      4  -0.523776D+01 -0.166105D+02 -0.159426D+02  0.103582D+02 -0.209906D+02
      5   0.357333D+01  0.103335D+02  0.821219D+01 -0.806466D+01  0.149837D+02
      6   0.389335D+01  0.758056D+01  0.793635D+01 -0.706914D+01 -0.145849D+02
               101           102           103           104           105 
      1   0.214206D+01 -0.318296D+00  0.136058D+01 -0.373792D+01  0.194272D+01
      2  -0.587055D+01 -0.971015D+00 -0.461275D+01  0.722594D+01 -0.285400D+01
      3   0.372849D+01  0.128931D+01  0.325217D+01 -0.348802D+01  0.911282D+00
      4   0.164009D+02 -0.123072D+02  0.116055D+02 -0.870809D+01  0.441881D+01
      5  -0.924644D+01  0.115592D+02 -0.474946D+01  0.482306D+01 -0.248117D+01
      6   0.107351D+02 -0.111717D+02  0.642903D+01 -0.739674D+01  0.641113D+01
               106           107           108           109           110 
      1  -0.996825D+00  0.354472D+01 -0.338211D+01 -0.102805D+01 -0.713543D-01
      2  -0.175574D+01 -0.197844D+01 -0.161277D+01  0.198039D+01 -0.293936D+01
      3   0.275257D+01 -0.156628D+01  0.499488D+01 -0.952340D+00  0.301072D+01
      4  -0.120326D+02  0.620366D+01 -0.874794D+01 -0.170339D+01  0.466752D+01
      5   0.111822D+02 -0.574470D+01  0.893698D+01  0.416220D-01 -0.780819D+00
      6  -0.104957D+02  0.960031D+01 -0.109553D+02 -0.110969D-01 -0.178666D+01
               111           112           113           114           115 
      1   0.148739D+01 -0.447407D+00 -0.679965D+01 -0.196448D+01  0.298883D+00
      2  -0.227427D+01 -0.200596D+01  0.138105D+02  0.758565D+01 -0.231928D+01
      3   0.786882D+00  0.245336D+01 -0.701090D+01 -0.562117D+01  0.202040D+01
      4   0.447124D+00  0.440282D+01 -0.427267D+01 -0.256355D+01  0.333644D+01
      5   0.205112D+01 -0.595206D+00 -0.109613D+01 -0.142955D+01  0.947849D+00
      6  -0.443319D+00 -0.182189D+01  0.515827D+01  0.900564D+01 -0.403983D+00
               116           117           118           119           120 
      1  -0.720800D+01 -0.355865D+01 -0.772788D-01 -0.602505D+01 -0.413330D+01
      2   0.149632D+02  0.971667D+01  0.187453D+00  0.483428D+01  0.133965D+01
      3  -0.775524D+01 -0.615802D+01 -0.110174D+00  0.119078D+01  0.279365D+01
      4  -0.519644D+01 -0.162424D+01 -0.184637D+01  0.198212D+01  0.189928D+01
      5  -0.757634D+00 -0.234162D+01 -0.683989D+00  0.352673D+00  0.855053D+00
      6   0.847741D+01  0.144648D+02  0.313727D+01  0.271473D+01  0.517113D+01
               121           122           123           124           125 
      1  -0.320850D+01 -0.105964D+02 -0.824542D+01 -0.404558D+01 -0.109612D+02
      2   0.237721D+01  0.108067D+02  0.705594D+01  0.105901D+01  0.869324D+01
      3   0.831294D+00 -0.210371D+00  0.118948D+01  0.298657D+01  0.226794D+01
      4   0.326887D+01 -0.438528D+01 -0.424823D+01  0.497948D+01 -0.817953D+01
      5   0.872485D+00 -0.519046D+01 -0.666200D+01  0.298646D+01 -0.991968D+01
      6   0.999227D+00  0.119452D+02  0.151285D+02  0.189072D+01  0.184658D+02
               126           127           128           129           130 
      1  -0.190002D+02  0.495795D+02 -0.129120D+02  0.440314D+01 -0.597089D+01
      2   0.212544D+01 -0.184394D+02 -0.776966D+00 -0.202623D+01 -0.228171D+01
      3   0.168747D+02 -0.311401D+02  0.136889D+02 -0.237692D+01  0.825259D+01
      4  -0.606750D+01 -0.393141D+02  0.226687D+02 -0.297438D+01  0.157009D+02
      5  -0.175727D+02  0.743568D+00  0.489700D+00  0.770323D+01  0.672440D-01
      6   0.269614D+02 -0.188073D+01 -0.357751D+00 -0.414543D+01  0.214453D+00
               131           132           133           134           135 
      1   0.534718D+01 -0.135942D+00  0.616545D+01 -0.164442D+01  0.291254D+01
      2   0.201586D+01 -0.110255D+01 -0.233862D+01 -0.130656D+01 -0.122595D+01
      3  -0.736304D+01  0.123849D+01 -0.382684D+01  0.295098D+01 -0.168659D+01
      4  -0.103279D+02  0.165759D+01 -0.596440D+01  0.382114D+01 -0.491550D+01
      5   0.818538D+00 -0.190105D+01  0.756197D+01 -0.395305D+01  0.146856D+01
      6  -0.590841D+00  0.340058D+01 -0.339698D+01  0.457226D+01 -0.389458D+00
               136           137           138           139           140 
      1  -0.229837D+01 -0.919402D+01  0.519159D+01 -0.662528D+01 -0.119699D+02
      2   0.421206D+01  0.107960D+02 -0.440507D+01  0.680347D+01  0.169019D+02
      3  -0.191369D+01 -0.160200D+01 -0.786524D+00 -0.178189D+00 -0.493198D+01
      4   0.284482D+01  0.124481D+01 -0.318396D+01  0.419225D+01 -0.176913D+01
      5   0.122684D+01  0.753313D+00 -0.240270D+01  0.968719D+00  0.288838D+01
      6  -0.479714D+01 -0.392866D+01  0.713975D+01 -0.316161D+01 -0.799649D+01
               141           142           143           144           145 
      1   0.598881D+01  0.609006D+01  0.852923D+01 -0.115882D+02  0.205540D+01
      2  -0.854546D+01 -0.415297D+01 -0.119686D+02  0.773137D+01  0.100558D+00
      3   0.255664D+01 -0.193709D+01  0.343933D+01  0.385684D+01 -0.215596D+01
      4   0.921501D-01 -0.548232D+01  0.359997D+01 -0.369034D-01  0.272765D+01
      5  -0.405721D+01 -0.104903D+01 -0.474606D+01  0.484524D+01  0.269084D+01
      6   0.990861D+01  0.504561D+01  0.113358D+02 -0.113024D+02  0.103294D+01
               146           147           148           149           150 
      1   0.302736D+01  0.301081D+01  0.376586D+01 -0.159176D+02 -0.334962D+01
      2  -0.167202D+01 -0.624643D+00 -0.159280D+01  0.285563D+02  0.138959D+01
      3  -0.135534D+01 -0.238617D+01 -0.217305D+01 -0.126386D+02  0.196004D+01
      4   0.462291D+01  0.550735D+00  0.733860D+01  0.287177D+02  0.665876D+01
      5   0.134593D+01  0.127592D+01  0.399796D+01  0.492973D+01  0.548112D+01
      6  -0.475123D+00 -0.312779D+00  0.193957D+01  0.197264D+02  0.942941D+01
               151           152           153           154           155 
      1   0.559094D+00 -0.316492D+01 -0.436143D+01 -0.301711D+01 -0.265559D+01
      2   0.147322D+00  0.120402D+01  0.249933D+01 -0.323397D+01 -0.440761D+00
      3  -0.706416D+00  0.196090D+01  0.186210D+01  0.625108D+01  0.309635D+01
      4  -0.127509D+00  0.146892D+01  0.188467D+01 -0.190022D+01 -0.222952D+01
      5   0.125540D+01  0.243414D+01  0.406903D+00 -0.188549D+01 -0.173010D+01
      6  -0.366350D+00  0.774527D+01  0.269710D+01 -0.157218D+01 -0.366550D+01
               156           157           158           159           160 
      1   0.110044D+02 -0.393227D+01 -0.554809D+01  0.483416D+01  0.913363D+01
      2   0.322852D+01  0.934687D+00  0.196728D+01  0.382793D+01  0.883119D+00
      3  -0.142329D+02  0.299758D+01  0.358081D+01 -0.866209D+01 -0.100167D+02
      4   0.124411D+01 -0.938043D+00 -0.414925D+00  0.216297D+01  0.224724D+01
      5  -0.633004D-01 -0.278786D+01  0.352255D+00 -0.362226D+01  0.435868D+01
      6   0.402459D+00 -0.228310D+01 -0.251609D+01  0.496579D+01  0.917066D+00
               161           162           163           164           165 
      1   0.359976D+01 -0.165540D+02  0.522261D+02 -0.407547D+01  0.144537D+02
      2   0.254852D+01 -0.106067D+02 -0.335239D+02  0.285345D+01 -0.132929D+02
      3  -0.614829D+01  0.271607D+02 -0.187022D+02  0.122202D+01 -0.116080D+01
      4   0.297413D+01 -0.328900D+01  0.358590D+01  0.802576D+01  0.200455D+01
      5  -0.523639D+00  0.530341D+01  0.334456D+02 -0.166166D+01  0.195853D+02
      6   0.498674D+01 -0.181144D+01 -0.277418D+00  0.385260D+01  0.118193D+01
               166           167           168           169           170 
      1  -0.817256D+01  0.389677D+01 -0.186189D+01  0.852779D+01  0.122951D+00
      2   0.557043D+01 -0.808164D+00  0.342524D+01 -0.908190D+01  0.115218D+01
      3   0.260213D+01 -0.308860D+01 -0.156335D+01  0.554103D+00 -0.127513D+01
      4   0.735033D+01 -0.642126D+00  0.270406D+01  0.109191D+01  0.127921D+01
      5  -0.600397D+01  0.384077D+01 -0.460175D+01  0.154673D+02 -0.182901D+01
      6   0.329556D+01 -0.273450D+00  0.233139D+01  0.496615D+00  0.172112D+01
               171 
      1   0.607182D+01
      2  -0.894384D+01
      3   0.287202D+01
      4  -0.601980D+00
      5   0.107127D+02
      6  -0.174174D+00
 Leave Link  716 at Thu Aug 12 20:40:42 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.820628D+02  0.912709D+00 -0.147096D+01
      2   0.912709D+00  0.833682D+02  0.170031D+01
      3  -0.147096D+01  0.170031D+01  0.741025D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.191538D+01 -0.356433D+01 -0.818415D+00
      2   0.151489D+02 -0.250568D+01  0.251632D+02
      3   0.124843D+02 -0.266229D+02  0.289386D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.739754D+02 -0.270253D+02  0.275256D+02
      2  -0.383269D+02  0.112505D+02 -0.230495D+02
      3  -0.356485D+02  0.157748D+02 -0.447611D+01
      4  -0.188570D+02  0.315050D+02  0.546277D+01
      5   0.206409D+02  0.489322D+01  0.386836D+02
      6   0.987243D+01 -0.141803D+02  0.773327D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    57 ND12= 1 LenFil=    2055:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.646875D+01  0.213665D+01 -0.381989D+01  0.267234D+01  0.960464D+00
      2   0.213665D+01  0.109538D+01  0.151489D-01  0.960464D+00 -0.652432D+01
      3  -0.381989D+01  0.151489D-01  0.186471D+01  0.232375D+00 -0.952111D+00
                 6             7             8             9            10 
      1   0.232375D+00 -0.284898D+01  0.726671D-01  0.239167D+01  0.577499D+01
      2  -0.952111D+00  0.726671D-01 -0.452118D-01  0.308397D+01 -0.346817D+01
      3   0.265436D+01  0.239167D+01  0.308397D+01  0.407473D+00  0.323744D+01
                11            12            13            14            15 
      1  -0.346817D+01  0.323744D+01 -0.504351D+01 -0.205880D+01  0.879419D+00
      2  -0.109977D+01  0.236280D+00 -0.205880D+01  0.379969D+01  0.109248D+01
      3   0.236280D+00 -0.279850D+01  0.879419D+00  0.109248D+01 -0.390819D+01
                16            17            18            19            20 
      1   0.623309D+01  0.278850D+00 -0.342986D+01 -0.580877D+01  0.491835D+01
      2   0.278850D+00  0.115360D+01 -0.436481D+01  0.491835D+01  0.182598D+01
      3  -0.342986D+01 -0.436481D+01 -0.686039D+00 -0.212711D+01 -0.996482D+00
                21            22            23            24            25 
      1  -0.212711D+01  0.271950D+01  0.141444D+01 -0.134013D+00 -0.333944D+01
      2  -0.996482D+00  0.141444D+01 -0.120916D+01  0.673060D+00 -0.154253D+01
      3   0.109648D+01 -0.134013D+00  0.673060D+00  0.308583D+01  0.152381D+01
                26            27            28            29            30 
      1  -0.154253D+01  0.152381D+01 -0.246987D+00 -0.257907D+01  0.894785D-01
      2  -0.113669D+01  0.353047D+01 -0.257907D+01  0.869070D+00  0.124764D+01
      3   0.353047D+01  0.406697D+01  0.894785D-01  0.124764D+01  0.409510D+00
                31            32            33            34            35 
      1  -0.257324D+01 -0.107238D+01  0.263133D+01 -0.296905D+01  0.189133D+01
      2  -0.107238D+01 -0.845028D+00  0.127272D+01  0.189133D+01  0.287722D+00
      3   0.263133D+01  0.127272D+01 -0.312791D+01  0.107507D+01 -0.226854D+01
                36            37            38            39            40 
      1   0.107507D+01  0.337775D+01  0.152046D+01 -0.287612D+01  0.864292D+00
      2  -0.226854D+01  0.152046D+01  0.219000D+01 -0.166716D+01  0.152155D+01
      3  -0.328857D+01 -0.287612D+01 -0.166716D+01  0.100999D+01 -0.215403D+01
                41            42            43            44            45 
      1   0.152155D+01 -0.215403D+01 -0.417666D+01 -0.322870D+01  0.527844D+00
      2  -0.287449D+01 -0.251186D+01 -0.322870D+01 -0.436627D+01 -0.112718D+00
      3  -0.251186D+01  0.496027D+00  0.527844D+00 -0.112718D+00 -0.257165D+01
                46            47            48            49            50 
      1  -0.656655D+01  0.327089D+01 -0.210186D+01  0.227082D+01  0.195768D+01
      2   0.327089D+01  0.149754D+01  0.832330D-01  0.195768D+01 -0.282163D+01
      3  -0.210186D+01  0.832330D-01  0.272271D+01 -0.236524D+00 -0.422136D+00
                51            52            53            54            55 
      1  -0.236524D+00 -0.256629D+01 -0.226097D-01  0.237344D+01  0.470786D+01
      2  -0.422136D+00 -0.226097D-01  0.140366D+00  0.451589D+01 -0.229383D+01
      3   0.381422D+01  0.237344D+01  0.451589D+01  0.318519D+01  0.250645D+01
                56            57            58            59            60 
      1  -0.229383D+01  0.250645D+01 -0.120252D+01  0.528049D+00 -0.431373D+00
      2   0.178443D+01 -0.391158D+00  0.528049D+00  0.298319D+01 -0.147524D+01
      3  -0.391158D+00  0.180856D+01 -0.431373D+00 -0.147524D+01 -0.137920D+01
                61            62            63            64            65 
      1   0.260809D+01 -0.596993D+00  0.176677D+01 -0.373945D+01  0.187138D+01
      2  -0.596993D+00 -0.216395D+01 -0.103163D+01  0.187138D+01 -0.195744D+01
      3   0.176677D+01 -0.103163D+01 -0.310399D+01  0.299667D+01 -0.664629D+00
                66            67            68            69            70 
      1   0.299667D+01  0.321810D+01 -0.118194D+01 -0.134372D+01  0.508908D+01
      2  -0.664629D+00 -0.118194D+01  0.392407D+01  0.155521D+01 -0.450551D+00
      3  -0.190842D+01 -0.134372D+01  0.155521D+01  0.256906D+01 -0.300115D+01
                71            72            73            74            75 
      1  -0.450551D+00 -0.300115D+01  0.362484D+00 -0.784375D+00 -0.105034D+01
      2   0.333650D+01  0.187602D+01 -0.784375D+00 -0.240535D+00 -0.468430D-01
      3   0.187602D+01  0.790894D+01 -0.105034D+01 -0.468430D-01 -0.628717D+00
                76            77            78            79            80 
      1  -0.117226D+01 -0.305983D+00 -0.170471D+00 -0.104523D+01  0.132663D+00
      2  -0.305983D+00 -0.872404D+00 -0.158039D+01  0.132663D+00 -0.170249D+01
      3  -0.170471D+00 -0.158039D+01 -0.202826D+01 -0.934964D+00 -0.158907D+01
                81            82            83            84            85 
      1  -0.934964D+00  0.326729D+01  0.159898D+01 -0.259138D+01  0.264678D+01
      2  -0.158907D+01  0.159898D+01  0.170923D+01 -0.742458D+00  0.173912D+01
      3  -0.764807D+01 -0.259138D+01 -0.742458D+00  0.265428D+01 -0.955291D+00
                86            87            88            89            90 
      1   0.173912D+01 -0.955291D+00 -0.376903D+01 -0.733976D+00  0.285556D+01
      2   0.144164D+01 -0.151485D+01 -0.733976D+00 -0.181616D+01  0.187108D+01
      3  -0.151485D+01  0.199066D+01  0.285556D+01  0.187108D+01 -0.404465D+01
                91            92            93            94            95 
      1  -0.553606D+01 -0.399158D+01  0.169667D+01 -0.239392D+01 -0.257010D+01
      2  -0.399158D+01 -0.414529D+01  0.129391D+01 -0.257010D+01 -0.404994D+01
      3   0.169667D+01  0.129391D+01 -0.151329D+01  0.859746D+00  0.919209D+00
                96            97            98            99           100 
      1   0.859746D+00  0.355143D+01  0.283787D+01 -0.214967D+01 -0.490055D+01
      2   0.919209D+00  0.283787D+01  0.325108D+01 -0.184225D+01  0.314821D+01
      3  -0.103306D+01 -0.214967D+01 -0.184225D+01  0.174941D+01 -0.281540D+01
               101           102           103           104           105 
      1   0.314821D+01 -0.281540D+01  0.189468D+01 -0.164060D+01  0.811709D+00
      2  -0.274999D+01  0.162729D+01 -0.164060D+01  0.227772D+01 -0.100536D+01
      3   0.162729D+01 -0.215480D+01  0.811709D+00 -0.100536D+01  0.838446D+00
               106           107           108           109           110 
      1  -0.339085D+01  0.151747D+01 -0.219613D+01 -0.156825D+00  0.703307D+00
      2   0.151747D+01 -0.197377D+01  0.160130D+01  0.703307D+00 -0.518602D+00
      3  -0.219613D+01  0.160130D+01 -0.248282D+01  0.164630D+00 -0.439412D+00
               111           112           113           114           115 
      1   0.164630D+00  0.818390D+00 -0.413068D+00 -0.486932D+00  0.114983D+01
      2  -0.439412D+00 -0.413068D+00  0.279783D+01  0.117132D+01 -0.524617D+00
      3  -0.506363D-01 -0.486932D+00  0.117132D+01  0.183309D+01 -0.796029D-01
               116           117           118           119           120 
      1  -0.524617D+00 -0.796029D-01  0.569659D-01 -0.865506D+00 -0.782394D+00
      2   0.326137D+01  0.180712D+01 -0.865506D+00 -0.951207D+00 -0.512955D+00
      3   0.180712D+01  0.352757D+01 -0.782394D+00 -0.512955D+00 -0.114552D+01
               121           122           123           124           125 
      1  -0.643867D+00 -0.320363D+00 -0.104201D+00 -0.117867D+01  0.117990D+00
      2  -0.320363D+00 -0.237137D+01 -0.204576D+01  0.117990D+00 -0.339219D+01
      3  -0.104201D+00 -0.204576D+01 -0.239313D+01 -0.574122D+00 -0.348402D+01
               126           127           128           129           130 
      1  -0.574122D+00  0.923706D+01 -0.349591D+01  0.898573D+00 -0.168775D+01
      2  -0.348402D+01 -0.349591D+01  0.269733D+01 -0.143262D+00  0.161117D+01
      3  -0.643677D+01  0.898573D+00 -0.143262D+00  0.104477D+01 -0.112341D+00
               131           132           133           134           135 
      1   0.161117D+01 -0.112341D+00  0.129584D+01 -0.493806D+00  0.100007D+01
      2  -0.112301D+01  0.225910D+00 -0.493806D+00  0.573701D+00 -0.928123D+00
      3   0.225910D+00 -0.489892D+00  0.100007D+01 -0.928123D+00  0.148872D+00
               136           137           138           139           140 
      1  -0.151897D+01 -0.112471D+01  0.121186D+01 -0.105514D+01 -0.940085D+00
      2  -0.112471D+01 -0.203692D+01  0.739644D+00 -0.940085D+00 -0.289299D+01
      3   0.121186D+01  0.739644D+00 -0.163704D+01  0.503631D+00  0.141232D+01
               141           142           143           144           145 
      1   0.503631D+00  0.164958D+01  0.459501D+00 -0.117488D+01  0.588763D+00
      2   0.141232D+01  0.459501D+00  0.271574D+01 -0.210733D+01  0.879375D+00
      3  -0.168603D+01 -0.117488D+01 -0.210733D+01  0.257322D+01  0.428946D+00
               146           147           148           149           150 
      1   0.879375D+00  0.428946D+00  0.137680D+01  0.301051D+00  0.538400D+00
      2  -0.137105D+00 -0.495379D-02  0.301051D+00  0.870883D+01  0.162100D+01
      3  -0.495379D-02 -0.379979D+00  0.538400D+00  0.162100D+01  0.173513D+01
               151           152           153           154           155 
      1   0.606715D-01  0.722818D-01 -0.336779D+00 -0.165823D+01 -0.781203D+00
      2   0.722818D-01  0.615066D+00  0.796087D+00 -0.781203D+00 -0.106657D+01
      3  -0.336779D+00  0.796087D+00  0.302424D+00  0.147900D+01  0.385020D+00
               156           157           158           159           160 
      1   0.147900D+01 -0.115369D+01 -0.630989D+00  0.269498D+00  0.168561D+01
      2   0.385020D+00 -0.630989D+00 -0.466526D+00  0.107984D+01  0.351169D+00
      3  -0.267739D+01  0.269498D+00  0.107984D+01 -0.205159D+01 -0.129688D+01
               161           162           163           164           165 
      1   0.351169D+00 -0.129688D+01  0.922797D+01 -0.663240D+00  0.345477D+01
      2   0.104815D+01 -0.918261D+00 -0.663240D+00  0.123447D+01 -0.188529D-01
      3  -0.918261D+00  0.492300D+01  0.345477D+01 -0.188529D-01  0.228328D+01
               166           167           168           169           170 
      1  -0.155581D+01  0.110078D+01 -0.597217D+00  0.196095D+01 -0.138015D+00
      2   0.110078D+01  0.117911D+00  0.484633D+00 -0.138015D+00  0.213437D+00
      3  -0.597217D+00  0.484633D+00 -0.919578D+00  0.165979D+01 -0.435197D+00
               171 
      1   0.165979D+01
      2  -0.435197D+00
      3   0.146949D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.605952D+01  0.159601D+01 -0.121713D+01  0.333523D+00 -0.106563D+02
      2   0.248755D+00 -0.231966D+01  0.129645D+02 -0.255262D+01 -0.336864D+01
      3  -0.869576D+01 -0.294296D+01 -0.326242D+01  0.166841D+01  0.129286D+02
                 6             7             8             9            10 
      1  -0.700963D+01 -0.131674D+01 -0.651263D+00  0.353563D+01  0.155557D+01
      2   0.502368D+01  0.710092D+01  0.598294D+01 -0.242973D+01  0.112208D+02
      3   0.191400D+01 -0.231172D+01 -0.280296D+00 -0.390651D+01  0.489595D+01
                11            12            13            14            15 
      1  -0.223902D+00 -0.299583D+00 -0.157923D+01 -0.760653D+00 -0.359804D+01
      2   0.666489D-01  0.121100D+00 -0.384131D+01  0.933391D+00 -0.399193D+01
      3  -0.858928D+00 -0.208095D+01  0.570726D+01 -0.675230D+01  0.773618D+00
                16            17            18            19            20 
      1  -0.627781D+00  0.307893D+01  0.119022D+01 -0.371047D+01 -0.303572D+01
      2  -0.329408D+01 -0.441285D+01 -0.292731D+01 -0.677460D+01  0.388423D+00
      3   0.320381D+01  0.189014D+00  0.515830D+01 -0.105962D+01 -0.217923D+01
                21            22            23            24            25 
      1  -0.231532D+00 -0.742742D+00  0.497700D+01 -0.327795D+01  0.432476D+00
      2   0.168163D+01  0.148993D+01 -0.116090D+01  0.218291D+01 -0.101606D+02
      3   0.204571D+01  0.307566D+01 -0.113639D+01  0.143837D+01 -0.187340D+01
                26            27            28            29            30 
      1   0.338825D+01 -0.508306D+01  0.136738D+01  0.486759D+01  0.273286D+01
      2   0.402665D-01 -0.753258D-01 -0.954607D+01 -0.371183D+01  0.216797D+01
      3   0.108920D+01  0.462262D+00 -0.838444D+01 -0.397956D+01  0.651750D+00
                31            32            33            34            35 
      1   0.263958D+01 -0.620351D+01 -0.126316D+01  0.118503D+01  0.432496D+00
      2   0.229580D+01  0.229719D+01 -0.140663D+01 -0.496785D+01 -0.191573D+01
      3   0.202857D+01  0.534168D+01 -0.529480D+01 -0.644931D+01 -0.129713D+02
                36            37            38            39            40 
      1   0.419355D+01 -0.319722D+01 -0.918216D+00  0.168027D-01 -0.788569D+00
      2   0.119865D+02  0.486804D+01  0.393120D+01 -0.355945D+00 -0.882948D+00
      3   0.109454D+00 -0.634004D+00  0.543889D+00  0.437486D+00  0.601554D+01
                41            42            43            44            45 
      1   0.251776D+00 -0.462534D+01  0.366418D+01  0.468379D+01 -0.539040D+01
      2   0.358098D+01  0.543170D+00 -0.477503D+01  0.477807D+00  0.516090D+01
      3  -0.615111D+01 -0.192464D+01  0.166429D+01 -0.686562D+00 -0.291075D+01
                46            47            48            49            50 
      1  -0.527699D+01 -0.558816D+00  0.518867D+01 -0.980825D+00  0.989417D+00
      2  -0.668302D+01  0.827362D+00  0.569806D+01  0.311452D+00  0.248066D+00
      3   0.570006D+01 -0.130531D+02  0.357364D+01 -0.647169D+01  0.203164D+01
                51            52            53            54            55 
      1   0.572505D+01  0.321125D+01  0.122458D+02  0.503911D+01 -0.344483D+01
      2   0.622612D+01  0.121530D+01  0.794543D+01  0.600810D+01  0.594866D+01
      3   0.819388D+00  0.449548D+01  0.259884D-01 -0.128048D+02  0.106020D+02
                56            57            58            59            60 
      1   0.109156D+01 -0.604024D+01  0.476689D-01 -0.156866D+01  0.393960D+00
      2  -0.113535D+01  0.477960D+01  0.615385D-01  0.215103D+01 -0.447175D+00
      3  -0.102724D+02  0.637434D+01  0.176218D+01  0.301862D+01 -0.113269D+01
                61            62            63            64            65 
      1  -0.508092D+01  0.102155D+02  0.947511D+01  0.478185D+00 -0.413820D+01
      2   0.244069D+00  0.759485D+00  0.198856D+01  0.142278D+00  0.229749D+01
      3   0.396047D+01 -0.197069D+01  0.464097D+01  0.307070D+01 -0.574955D+01
                66            67            68            69            70 
      1   0.245617D+00 -0.100552D+01  0.309280D+01 -0.126250D+01 -0.283757D+00
      2   0.525970D+01  0.692027D+00 -0.462107D+01 -0.211535D+01 -0.211405D+01
      3  -0.126477D+01  0.213228D+01  0.484126D+01  0.442140D+01  0.547648D+01
                71            72            73            74            75 
      1   0.721733D+01  0.783863D-01  0.118370D+01  0.436189D+00  0.407659D+00
      2  -0.314853D+01 -0.140167D+02  0.116560D+00 -0.510494D+00 -0.223363D+00
      3   0.934086D+01  0.235988D+01  0.218254D-01 -0.116775D+01 -0.847526D+00
                76            77            78            79            80 
      1   0.181189D+00  0.202702D+01  0.124847D+01 -0.140348D+00  0.503759D+01
      2  -0.162252D+01 -0.109049D+00 -0.166479D+00 -0.287510D+01  0.338853D+00
      3   0.129136D+01 -0.430263D+00 -0.740313D+00  0.502251D+00 -0.427632D+00
                81            82            83            84            85 
      1   0.307032D+01 -0.670503D+00 -0.169531D+01 -0.262762D+00 -0.365004D+00
      2  -0.119040D+00 -0.117412D+01 -0.504220D-01  0.396957D+01  0.183953D+01
      3  -0.107901D+01 -0.145538D+01 -0.391537D+01  0.662366D+00  0.732220D+00
                86            87            88            89            90 
      1  -0.903485D+00 -0.806893D+00 -0.184704D+00  0.245051D+01 -0.209879D+00
      2  -0.978836D+00  0.283874D+01 -0.126275D+01  0.239789D+01 -0.433627D+01
      3  -0.234482D+01  0.176552D+01 -0.141821D+01  0.318014D+01 -0.178228D+01
                91            92            93            94            95 
      1   0.352040D+01  0.224689D+01 -0.335378D+01  0.254665D+01  0.258526D+01
      2  -0.284746D+01 -0.303941D+01  0.372512D+01 -0.204022D+01 -0.280164D+01
      3   0.185234D+01 -0.274867D+01 -0.739190D+00  0.751602D+00 -0.298290D+01
                96            97            98            99           100 
      1  -0.231145D+01 -0.314963D+01 -0.174129D+01  0.337380D+01  0.312538D+01
      2   0.275068D+01  0.308959D+01  0.346100D+01 -0.461874D+01 -0.555778D+01
      3   0.362008D+00 -0.765914D+00  0.295722D+01 -0.530599D+00 -0.109631D+02
               101           102           103           104           105 
      1   0.587589D-01  0.395542D+01 -0.251522D+00 -0.324646D+00 -0.142587D+01
      2   0.238621D+01 -0.608325D+00  0.183083D+01 -0.142335D+01  0.208678D+00
      3   0.438832D+01 -0.613683D+01  0.514170D+01 -0.243173D+01  0.157579D+01
               106           107           108           109           110 
      1   0.311065D+01 -0.330572D+00  0.297856D+01 -0.131589D+01  0.103667D+01
      2  -0.390550D+01  0.104248D+01 -0.104976D+01 -0.227476D+00  0.435851D+00
      3  -0.793804D+01  0.227158D+01 -0.439428D+01 -0.193592D+00 -0.861422D-01
               111           112           113           114           115 
      1   0.114234D+01  0.140777D+01 -0.575476D+01 -0.601780D+01  0.107660D+01
      2   0.372393D-01  0.434793D+00 -0.108944D+01 -0.108233D+01 -0.141352D+01
      3   0.100010D+01  0.188289D+01 -0.715870D+00 -0.352478D+00  0.401066D+01
               116           117           118           119           120 
      1  -0.610510D+01 -0.127316D+02 -0.732937D+00  0.226394D+00 -0.238391D+01
      2  -0.123223D+01 -0.144086D+01 -0.167835D+01 -0.107926D+01 -0.154409D+01
      3   0.460170D-01 -0.174231D-01  0.231966D+01  0.226292D+01  0.204379D+01
               121           122           123           124           125 
      1  -0.303554D-01 -0.181837D+01 -0.491490D+01 -0.170430D+01 -0.166347D+01
      2  -0.110200D+01 -0.347375D+01 -0.386309D+01 -0.415841D+01 -0.506078D+01
      3   0.334334D+01  0.436945D+01  0.391758D+01  0.308264D+01  0.548212D+01
               126           127           128           129           130 
      1  -0.107398D+02  0.314724D+01 -0.924069D+00  0.277103D+01 -0.102132D+01
      2  -0.102990D+02  0.483876D+01 -0.121293D+01  0.485078D+01 -0.632792D+00
      3   0.756374D+01 -0.108046D+02 -0.216410D+01 -0.168432D+01  0.211245D+01
               131           132           133           134           135 
      1   0.824838D+00 -0.189684D+01  0.155773D+01 -0.716715D+00  0.844625D+00
      2   0.121847D+01 -0.142823D+01  0.124236D+01 -0.169211D+01  0.983096D+00
      3  -0.575622D+00 -0.326217D+00 -0.191425D+01 -0.744102D+00  0.491721D+00
               136           137           138           139           140 
      1   0.288149D+01  0.131509D+01 -0.415719D+01  0.161005D+01  0.321431D+01
      2   0.286609D+01  0.940220D+00 -0.156026D+01  0.132068D+01  0.216681D+01
      3   0.709329D+01  0.475517D+01 -0.404632D+01  0.615557D+01  0.647584D+01
               141           142           143           144           145 
      1  -0.522160D+01 -0.271447D+01 -0.264808D+01  0.617004D+01  0.813342D+00
      2  -0.223952D+01 -0.369114D+01 -0.322959D+01  0.343111D+01  0.107451D+01
      3  -0.416080D+01 -0.540678D+01 -0.520958D+01  0.638420D+01 -0.136705D+01
               146           147           148           149           150 
      1  -0.102377D+01  0.739234D+00 -0.134479D+01  0.116553D+02 -0.257748D+01
      2  -0.101190D+01 -0.565936D+00 -0.159956D+01  0.356853D+01  0.266183D+01
      3   0.695950D+00  0.515158D-01  0.419440D+01 -0.160316D+02 -0.149921D+01
               151           152           153           154           155 
      1   0.877222D+00  0.785031D+00  0.865828D+00 -0.240204D+01 -0.291706D+01
      2  -0.185867D+01  0.134566D+01  0.526419D+00  0.830848D+01  0.240949D+01
      3  -0.275247D+00 -0.578724D+00 -0.208479D+01  0.430285D+00  0.426746D+00
               156           157           158           159           160 
      1   0.198201D+01 -0.117324D+01 -0.191837D+01  0.164545D+01  0.194400D+01
      2  -0.627242D+01  0.298399D+01  0.298503D+01 -0.395804D+01 -0.799721D+01
      3   0.513235D+00  0.150099D+01  0.629939D-01 -0.147828D+01  0.309877D+00
               161           162           163           164           165 
      1   0.438222D+01 -0.452024D+01 -0.338134D+01  0.255991D+01 -0.123552D+01
      2  -0.279789D+01  0.106636D+02 -0.587890D+01  0.123884D+01  0.292762D+01
      3  -0.803155D+00  0.430349D+00  0.711480D+01 -0.564019D+01  0.185799D+01
               166           167           168           169           170 
      1   0.125153D+01 -0.559480D+00  0.143920D+00 -0.139993D+01  0.162386D+01
      2   0.101341D+01 -0.122810D+00 -0.173704D+01 -0.144866D+01 -0.759145D+00
      3  -0.199438D+01  0.939557D+00 -0.813643D+00  0.164691D+01 -0.910128D+00
               171 
      1  -0.128988D+01
      2   0.129987D+01
      3   0.190958D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.281676D+02  0.935383D+01 -0.236355D+02  0.115655D+02  0.115454D+02
      2   0.238949D+02 -0.319581D+01  0.506245D+01 -0.581363D+01 -0.173004D+02
      3   0.427264D+01 -0.615802D+01  0.185731D+02 -0.575191D+01  0.575499D+01
      4   0.385012D+01  0.509286D+01 -0.146994D+01  0.434742D+01 -0.206931D+02
      5  -0.253504D+02  0.503747D+01 -0.397057D+01  0.722078D+01 -0.155565D+01
      6   0.208702D+01  0.265628D+01 -0.130310D+00  0.146321D+01 -0.108771D+02
                 6             7             8             9            10 
      1  -0.189428D+01 -0.180667D+02 -0.279059D+01  0.622973D+01  0.757145D+01
      2  -0.830072D+01  0.405864D+01 -0.603560D+01 -0.113912D+01 -0.329332D+01
      3   0.101950D+02  0.140080D+02  0.882619D+01 -0.509061D+01 -0.427813D+01
      4  -0.273831D+01 -0.415590D+00  0.295036D+00  0.111454D+02 -0.126913D+02
      5   0.694004D+01 -0.133857D+01  0.838044D+01  0.660300D+01  0.174956D+02
      6   0.530112D+00  0.160070D+01  0.496652D+00  0.750443D+01  0.613510D+01
                11            12            13            14            15 
      1  -0.120675D+02  0.129093D+02 -0.101910D+02 -0.308220D+01  0.327035D+01
      2   0.109455D+02 -0.785558D+01  0.110387D+02 -0.244401D+01 -0.142645D+01
      3   0.112208D+01 -0.505377D+01 -0.847724D+00  0.552620D+01 -0.184390D+01
      4  -0.258743D+01  0.250146D+01 -0.424399D+01  0.110719D+02  0.448172D+01
      5   0.294333D+01 -0.101304D+02 -0.824077D-02  0.726045D+01 -0.121985D+02
      6  -0.581084D+00 -0.957589D+00  0.127223D+01 -0.231953D+01 -0.925143D+00
                16            17            18            19            20 
      1   0.116672D+02  0.128204D+01 -0.123825D+02 -0.110806D+02 -0.577776D+01
      2  -0.817135D+01 -0.292602D+01  0.892511D+01  0.819191D+01  0.585798D+01
      3  -0.349584D+01  0.164398D+01  0.345740D+01  0.288872D+01 -0.802209D-01
      4  -0.174720D+01 -0.655106D+00 -0.120943D+02 -0.268892D+00 -0.470502D+01
      5  -0.110111D+02 -0.126485D+02  0.200757D+01 -0.619626D+01  0.989860D-01
      6  -0.218634D+01  0.106665D+01  0.118567D+01 -0.680085D+01 -0.345348D+01
                21            22            23            24            25 
      1   0.310301D+01  0.249193D+01  0.744373D+01  0.338656D+01  0.996151D+00
      2   0.174255D+01 -0.104958D+01 -0.917212D+01  0.629427D+01  0.197977D+01
      3  -0.484556D+01 -0.144234D+01  0.172839D+01 -0.968083D+01 -0.297592D+01
      4   0.520651D+00 -0.870807D+01 -0.271088D+01  0.139388D+01  0.668806D+01
      5   0.250591D+00  0.484951D+01 -0.131535D+01  0.637034D+00  0.159343D+01
      6   0.131591D+01  0.187772D+01  0.767607D+01 -0.649801D+01 -0.837594D+00
                26            27            28            29            30 
      1   0.664536D+01  0.808749D+01 -0.752013D+00  0.197428D+01 -0.766275D+00
      2   0.514420D+01  0.100619D+02  0.195525D+01 -0.215396D+01 -0.772823D+01
      3  -0.117896D+02 -0.181493D+02 -0.120324D+01  0.179680D+00  0.849451D+01
      4   0.380535D+01 -0.229429D+01  0.558078D+01 -0.303803D+00 -0.876968D+01
      5  -0.208654D+01 -0.468236D+01  0.463314D+01 -0.751696D+01 -0.370809D+01
      6   0.519197D+00 -0.432905D+01 -0.403842D+01 -0.246270D+01  0.226419D+01
                31            32            33            34            35 
      1   0.751256D+01  0.627210D+01 -0.727805D+01  0.100106D+02 -0.368593D+01
      2  -0.701576D+01 -0.106660D+02  0.100967D+02 -0.971089D+01 -0.286498D+01
      3  -0.496795D+00  0.439385D+01 -0.281864D+01 -0.299720D+00  0.655091D+01
      4  -0.239955D+01 -0.416039D+00 -0.575809D+01 -0.126107D+02  0.395361D+01
      5  -0.193001D+02 -0.527854D+01  0.482571D+01 -0.117604D+02  0.458115D+01
      6  -0.537598D+01 -0.807133D+01 -0.114117D+01  0.120839D+00 -0.226534D+01
                36            37            38            39            40 
      1  -0.167144D+01 -0.252155D+01 -0.162918D+01  0.836642D+01 -0.456464D+01
      2   0.957900D+01 -0.664022D+00 -0.173192D+01 -0.181902D+01  0.250124D+01
      3  -0.790756D+01  0.318557D+01  0.336110D+01 -0.654740D+01  0.206340D+01
      4   0.655423D+01 -0.903920D+01 -0.513057D+01  0.127560D+02  0.277664D+01
      5   0.186814D+02  0.130946D+02  0.884808D+01  0.162466D+01  0.120278D+02
      6  -0.397883D+01  0.870490D+01  0.791668D+01 -0.203374D+01  0.734295D+01
                41            42            43            44            45 
      1  -0.168733D+02  0.372028D+01  0.125041D+02  0.668933D+01 -0.482850D+01
      2   0.254870D+02  0.554562D+00 -0.172540D+01  0.312050D+01 -0.548813D+00
      3  -0.861365D+01 -0.427484D+01 -0.107787D+02 -0.980983D+01  0.537731D+01
      4   0.806420D+01  0.113617D+02  0.200958D+02  0.180364D+02 -0.150814D+01
      5   0.118332D+02  0.205149D+01  0.255233D+01  0.215515D+01  0.111742D+02
      6   0.984729D+01  0.597257D+01 -0.165288D+01  0.669517D+01  0.880822D+01
                46            47            48            49            50 
      1  -0.271688D+02  0.215277D+02 -0.850753D+01  0.143865D+02  0.149120D+01
      2   0.660058D+01 -0.149235D+02  0.749163D+01 -0.118151D+02  0.923702D+01
      3   0.205682D+02 -0.660418D+01  0.101589D+01 -0.257145D+01 -0.107282D+02
      4   0.272779D+02 -0.660317D+01  0.646347D+01 -0.324459D+01 -0.125309D+02
      5  -0.560776D+01  0.528252D+00  0.813402D+01  0.488436D+00 -0.371784D+01
      6   0.520209D+01  0.162990D+01 -0.109830D+02  0.165945D+00  0.247470D+01
                51            52            53            54            55 
      1   0.151009D+01 -0.100467D+02  0.288627D+01  0.214862D+02  0.786118D+01
      2   0.435052D+01  0.729640D+01  0.456847D+01 -0.142194D+02 -0.372328D+01
      3  -0.586061D+01  0.275029D+01 -0.745473D+01 -0.726681D+01 -0.413790D+01
      4  -0.756829D+00  0.778923D+01  0.149590D+01  0.433242D+01  0.169129D+02
      5   0.101165D+02  0.731482D+01  0.115273D+02  0.876282D+01 -0.106013D+02
      6  -0.141906D+02 -0.791235D+01 -0.168539D+02 -0.118648D+02  0.119486D+02
                56            57            58            59            60 
      1   0.702375D+00 -0.213455D+01 -0.140293D+01 -0.161579D+02  0.510699D+01
      2   0.333967D+01  0.390062D+01  0.444140D+01  0.260923D+02 -0.100976D+02
      3  -0.404204D+01 -0.176607D+01 -0.303848D+01 -0.993439D+01  0.499058D+01
      4  -0.457241D+01  0.863799D+01  0.294597D+01  0.663488D+01 -0.174151D+01
      5   0.530416D+01 -0.381167D+01  0.160552D+01 -0.204920D+01  0.127979D+01
      6  -0.515200D+01  0.895270D+01 -0.426257D+01 -0.146745D+02  0.258960D+01
                61            62            63            64            65 
      1  -0.796708D-01  0.844221D+01 -0.498538D+01  0.228792D+02 -0.290193D+01
      2   0.348996D+01 -0.132366D+02 -0.892198D+01 -0.167095D+02  0.871512D+00
      3  -0.341029D+01  0.479436D+01  0.139074D+02 -0.616970D+01  0.203042D+01
      4   0.660128D+01  0.239895D+00  0.894844D+01 -0.933605D+01  0.122083D+02
      5  -0.187646D+01  0.391142D+01 -0.368841D+01 -0.168977D+02  0.650483D+01
      6   0.916340D+01 -0.371525D+00 -0.129812D+02  0.354159D+01 -0.154140D+01
                66            67            68            69            70 
      1  -0.918660D+01 -0.847272D+01 -0.277712D+01  0.204858D+01 -0.116320D+02
      2   0.114972D+02  0.542272D+01  0.412802D+01 -0.618965D+01  0.113097D+02
      3  -0.231055D+01  0.304999D+01 -0.135089D+01  0.414107D+01  0.322285D+00
      4   0.571918D+01  0.109640D+02 -0.126525D+02 -0.708389D+01  0.642611D+01
      5   0.161639D+02  0.988483D+01 -0.671035D+01 -0.810682D+01  0.221562D+02
      6  -0.363890D+01 -0.325744D+01  0.446611D+01  0.100463D+02 -0.204025D+01
                71            72            73            74            75 
      1  -0.333718D+01 -0.276401D+01  0.523145D+00  0.685900D+00 -0.202790D+00
      2   0.409035D+00 -0.232270D+02 -0.445116D+01 -0.104755D+01 -0.205549D+01
      3   0.292815D+01  0.259910D+02  0.392801D+01  0.361647D+00  0.225828D+01
      4  -0.119017D+02 -0.960969D+01  0.216821D+00  0.212718D+01  0.386063D+00
      5  -0.691627D+01 -0.304335D+02  0.228682D+01  0.137054D+01  0.670634D+01
      6   0.805672D+01  0.754612D+01  0.139509D+01  0.168995D+00  0.295559D+00
                76            77            78            79            80 
      1   0.343349D+00 -0.432056D+01 -0.490725D+01 -0.122725D+01 -0.274154D+01
      2  -0.846760D+00 -0.989055D+00 -0.363187D+01 -0.158289D+01 -0.459263D+01
      3   0.503411D+00  0.530961D+01  0.853911D+01  0.281015D+01  0.733417D+01
      4   0.197274D+01  0.296127D+00  0.519227D+00 -0.100219D+00  0.583329D+00
      5   0.423224D+00  0.802883D+00  0.186317D+01  0.509530D+01  0.106444D+01
      6   0.541102D+00  0.367524D+01  0.719975D+01 -0.934197D-01  0.604898D+01
                81            82            83            84            85 
      1  -0.180929D+02  0.174890D+02  0.639005D+01 -0.100365D+02  0.648040D+01
      2  -0.171181D+02 -0.116872D+02 -0.451663D+01  0.763765D+01 -0.385530D+01
      3   0.352110D+02 -0.580179D+01 -0.187342D+01  0.239881D+01 -0.262510D+01
      4   0.240925D+00  0.980587D+01  0.899740D+01 -0.490127D+01  0.969423D+01
      5   0.586499D+01 -0.165073D+02 -0.533746D+01  0.153553D+02 -0.592757D+01
      6   0.342976D+01 -0.388750D+01 -0.278531D+01  0.328153D+01 -0.397784D+01
                86            87            88            89            90 
      1   0.320600D+01 -0.254702D+01 -0.863658D+01 -0.177700D+01  0.516066D+01
      2  -0.632838D+00  0.152280D+01  0.904485D+01  0.353652D+01 -0.116762D+02
      3  -0.257316D+01  0.102423D+01 -0.408265D+00 -0.175952D+01  0.651554D+01
      4   0.734662D+01 -0.679361D+01 -0.416455D+01 -0.588115D+01  0.732524D+01
      5  -0.710268D+01  0.829213D+01  0.162928D+02  0.777159D+01 -0.194555D+02
      6  -0.450896D+01  0.604466D+01  0.348309D+01  0.513464D+01 -0.604131D+01
                91            92            93            94            95 
      1   0.220622D+02  0.127233D+02 -0.696970D+01  0.447294D+01  0.299945D+01
      2  -0.607607D+01 -0.837830D+00  0.213281D+01  0.301643D+01  0.694135D+01
      3  -0.159861D+02 -0.118854D+02  0.483689D+01 -0.748937D+01 -0.994080D+01
      4   0.252000D+02  0.214617D+02 -0.782391D+01  0.150368D+02  0.183048D+02
      5  -0.838299D+01 -0.560351D+01  0.692453D+01 -0.303412D+01 -0.353307D+01
      6  -0.533430D+01 -0.348462D+01  0.381162D+01 -0.287152D+01 -0.404384D+01
                96            97            98            99           100 
      1  -0.758120D+00 -0.102410D+02 -0.556465D+01  0.381923D+01  0.328132D+01
      2  -0.168785D+01  0.255089D+01 -0.156410D+01 -0.800537D+00 -0.299133D-01
      3   0.244597D+01  0.769012D+01  0.712875D+01 -0.301870D+01 -0.325141D+01
      4  -0.523776D+01 -0.166105D+02 -0.159426D+02  0.103582D+02 -0.209906D+02
      5   0.357333D+01  0.103335D+02  0.821219D+01 -0.806466D+01  0.149837D+02
      6   0.389335D+01  0.758056D+01  0.793635D+01 -0.706914D+01 -0.145849D+02
               101           102           103           104           105 
      1   0.214206D+01 -0.318296D+00  0.136058D+01 -0.373792D+01  0.194272D+01
      2  -0.587055D+01 -0.971015D+00 -0.461275D+01  0.722594D+01 -0.285400D+01
      3   0.372849D+01  0.128931D+01  0.325217D+01 -0.348802D+01  0.911282D+00
      4   0.164009D+02 -0.123072D+02  0.116055D+02 -0.870809D+01  0.441881D+01
      5  -0.924644D+01  0.115592D+02 -0.474946D+01  0.482306D+01 -0.248117D+01
      6   0.107351D+02 -0.111717D+02  0.642903D+01 -0.739674D+01  0.641113D+01
               106           107           108           109           110 
      1  -0.996825D+00  0.354472D+01 -0.338211D+01 -0.102805D+01 -0.713543D-01
      2  -0.175574D+01 -0.197844D+01 -0.161277D+01  0.198039D+01 -0.293936D+01
      3   0.275257D+01 -0.156628D+01  0.499488D+01 -0.952340D+00  0.301072D+01
      4  -0.120326D+02  0.620366D+01 -0.874794D+01 -0.170339D+01  0.466752D+01
      5   0.111822D+02 -0.574470D+01  0.893698D+01  0.416220D-01 -0.780819D+00
      6  -0.104957D+02  0.960031D+01 -0.109553D+02 -0.110969D-01 -0.178666D+01
               111           112           113           114           115 
      1   0.148739D+01 -0.447407D+00 -0.679965D+01 -0.196448D+01  0.298883D+00
      2  -0.227427D+01 -0.200596D+01  0.138105D+02  0.758565D+01 -0.231928D+01
      3   0.786882D+00  0.245336D+01 -0.701090D+01 -0.562117D+01  0.202040D+01
      4   0.447124D+00  0.440282D+01 -0.427267D+01 -0.256355D+01  0.333644D+01
      5   0.205112D+01 -0.595206D+00 -0.109613D+01 -0.142955D+01  0.947849D+00
      6  -0.443319D+00 -0.182189D+01  0.515827D+01  0.900564D+01 -0.403983D+00
               116           117           118           119           120 
      1  -0.720800D+01 -0.355865D+01 -0.772788D-01 -0.602505D+01 -0.413330D+01
      2   0.149632D+02  0.971667D+01  0.187453D+00  0.483428D+01  0.133965D+01
      3  -0.775524D+01 -0.615802D+01 -0.110174D+00  0.119078D+01  0.279365D+01
      4  -0.519644D+01 -0.162424D+01 -0.184637D+01  0.198212D+01  0.189928D+01
      5  -0.757634D+00 -0.234162D+01 -0.683989D+00  0.352673D+00  0.855053D+00
      6   0.847741D+01  0.144648D+02  0.313727D+01  0.271473D+01  0.517113D+01
               121           122           123           124           125 
      1  -0.320850D+01 -0.105964D+02 -0.824542D+01 -0.404558D+01 -0.109612D+02
      2   0.237721D+01  0.108067D+02  0.705594D+01  0.105901D+01  0.869324D+01
      3   0.831294D+00 -0.210371D+00  0.118948D+01  0.298657D+01  0.226794D+01
      4   0.326887D+01 -0.438528D+01 -0.424823D+01  0.497948D+01 -0.817953D+01
      5   0.872485D+00 -0.519046D+01 -0.666200D+01  0.298646D+01 -0.991968D+01
      6   0.999227D+00  0.119452D+02  0.151285D+02  0.189072D+01  0.184658D+02
               126           127           128           129           130 
      1  -0.190002D+02  0.495795D+02 -0.129120D+02  0.440314D+01 -0.597089D+01
      2   0.212544D+01 -0.184394D+02 -0.776966D+00 -0.202623D+01 -0.228171D+01
      3   0.168747D+02 -0.311401D+02  0.136889D+02 -0.237692D+01  0.825259D+01
      4  -0.606750D+01 -0.393141D+02  0.226687D+02 -0.297438D+01  0.157009D+02
      5  -0.175727D+02  0.743568D+00  0.489700D+00  0.770323D+01  0.672440D-01
      6   0.269614D+02 -0.188073D+01 -0.357751D+00 -0.414543D+01  0.214453D+00
               131           132           133           134           135 
      1   0.534718D+01 -0.135942D+00  0.616545D+01 -0.164442D+01  0.291254D+01
      2   0.201586D+01 -0.110255D+01 -0.233862D+01 -0.130656D+01 -0.122595D+01
      3  -0.736304D+01  0.123849D+01 -0.382684D+01  0.295098D+01 -0.168659D+01
      4  -0.103279D+02  0.165759D+01 -0.596440D+01  0.382114D+01 -0.491550D+01
      5   0.818538D+00 -0.190105D+01  0.756197D+01 -0.395305D+01  0.146856D+01
      6  -0.590841D+00  0.340058D+01 -0.339698D+01  0.457226D+01 -0.389458D+00
               136           137           138           139           140 
      1  -0.229837D+01 -0.919402D+01  0.519159D+01 -0.662528D+01 -0.119699D+02
      2   0.421206D+01  0.107960D+02 -0.440507D+01  0.680347D+01  0.169019D+02
      3  -0.191369D+01 -0.160200D+01 -0.786524D+00 -0.178189D+00 -0.493198D+01
      4   0.284482D+01  0.124481D+01 -0.318396D+01  0.419225D+01 -0.176913D+01
      5   0.122684D+01  0.753313D+00 -0.240270D+01  0.968719D+00  0.288838D+01
      6  -0.479714D+01 -0.392866D+01  0.713975D+01 -0.316161D+01 -0.799649D+01
               141           142           143           144           145 
      1   0.598881D+01  0.609006D+01  0.852923D+01 -0.115882D+02  0.205540D+01
      2  -0.854546D+01 -0.415297D+01 -0.119686D+02  0.773137D+01  0.100558D+00
      3   0.255664D+01 -0.193709D+01  0.343933D+01  0.385684D+01 -0.215596D+01
      4   0.921501D-01 -0.548232D+01  0.359997D+01 -0.369034D-01  0.272765D+01
      5  -0.405721D+01 -0.104903D+01 -0.474606D+01  0.484524D+01  0.269084D+01
      6   0.990861D+01  0.504561D+01  0.113358D+02 -0.113024D+02  0.103294D+01
               146           147           148           149           150 
      1   0.302736D+01  0.301081D+01  0.376586D+01 -0.159176D+02 -0.334962D+01
      2  -0.167202D+01 -0.624643D+00 -0.159280D+01  0.285563D+02  0.138959D+01
      3  -0.135534D+01 -0.238617D+01 -0.217305D+01 -0.126386D+02  0.196004D+01
      4   0.462291D+01  0.550735D+00  0.733860D+01  0.287177D+02  0.665876D+01
      5   0.134593D+01  0.127592D+01  0.399796D+01  0.492973D+01  0.548112D+01
      6  -0.475123D+00 -0.312779D+00  0.193957D+01  0.197264D+02  0.942941D+01
               151           152           153           154           155 
      1   0.559094D+00 -0.316492D+01 -0.436143D+01 -0.301711D+01 -0.265559D+01
      2   0.147322D+00  0.120402D+01  0.249933D+01 -0.323397D+01 -0.440761D+00
      3  -0.706416D+00  0.196090D+01  0.186210D+01  0.625108D+01  0.309635D+01
      4  -0.127509D+00  0.146892D+01  0.188467D+01 -0.190022D+01 -0.222952D+01
      5   0.125540D+01  0.243414D+01  0.406903D+00 -0.188549D+01 -0.173010D+01
      6  -0.366350D+00  0.774527D+01  0.269710D+01 -0.157218D+01 -0.366550D+01
               156           157           158           159           160 
      1   0.110044D+02 -0.393227D+01 -0.554809D+01  0.483416D+01  0.913363D+01
      2   0.322852D+01  0.934687D+00  0.196728D+01  0.382793D+01  0.883119D+00
      3  -0.142329D+02  0.299758D+01  0.358081D+01 -0.866209D+01 -0.100167D+02
      4   0.124411D+01 -0.938043D+00 -0.414925D+00  0.216297D+01  0.224724D+01
      5  -0.633004D-01 -0.278786D+01  0.352255D+00 -0.362226D+01  0.435868D+01
      6   0.402459D+00 -0.228310D+01 -0.251609D+01  0.496579D+01  0.917066D+00
               161           162           163           164           165 
      1   0.359976D+01 -0.165540D+02  0.522261D+02 -0.407547D+01  0.144537D+02
      2   0.254852D+01 -0.106067D+02 -0.335239D+02  0.285345D+01 -0.132929D+02
      3  -0.614829D+01  0.271607D+02 -0.187022D+02  0.122202D+01 -0.116080D+01
      4   0.297413D+01 -0.328900D+01  0.358590D+01  0.802576D+01  0.200455D+01
      5  -0.523639D+00  0.530341D+01  0.334456D+02 -0.166166D+01  0.195853D+02
      6   0.498674D+01 -0.181144D+01 -0.277418D+00  0.385260D+01  0.118193D+01
               166           167           168           169           170 
      1  -0.817256D+01  0.389677D+01 -0.186189D+01  0.852779D+01  0.122951D+00
      2   0.557043D+01 -0.808164D+00  0.342524D+01 -0.908190D+01  0.115218D+01
      3   0.260213D+01 -0.308860D+01 -0.156335D+01  0.554103D+00 -0.127513D+01
      4   0.735033D+01 -0.642126D+00  0.270406D+01  0.109191D+01  0.127921D+01
      5  -0.600397D+01  0.384077D+01 -0.460175D+01  0.154673D+02 -0.182901D+01
      6   0.329556D+01 -0.273450D+00  0.233139D+01  0.496615D+00  0.172112D+01
               171 
      1   0.607182D+01
      2  -0.894384D+01
      3   0.287202D+01
      4  -0.601980D+00
      5   0.107127D+02
      6  -0.174174D+00

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.541186D+00      0.137556D+01      0.458837D+01
   x         -0.109650D+00     -0.278702D+00     -0.929648D+00
   y         -0.457292D+00     -0.116232D+01     -0.387708D+01
   z         -0.267850D+00     -0.680806D+00     -0.227092D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.745016D+02      0.110400D+02      0.122837D+02
   aniso      0.874870D+01      0.129642D+01      0.144247D+01
   xx         0.762568D+02      0.113001D+02      0.125730D+02
   yx         0.346321D+00      0.513194D-01      0.571006D-01
   yy         0.779479D+02      0.115507D+02      0.128519D+02
   zx        -0.836962D+00     -0.124025D+00     -0.137996D+00
   zy         0.191988D+01      0.284497D+00      0.316546D+00
   zz         0.693001D+02      0.102692D+02      0.114260D+02

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.798445D+02      0.118317D+02      0.131646D+02
   aniso      0.965019D+01      0.143001D+01      0.159110D+01
   xx         0.820628D+02      0.121605D+02      0.135303D+02
   yx         0.912709D+00      0.135249D+00      0.150485D+00
   yy         0.833682D+02      0.123539D+02      0.137456D+02
   zx        -0.147096D+01     -0.217974D+00     -0.242529D+00
   zy         0.170031D+01      0.251959D+00      0.280343D+00
   zz         0.741025D+02      0.109809D+02      0.122178D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6          2.46198459          1.55153967         -2.59925220
     6          2.50851882         -0.15917674         -0.27289861
     6          0.00329269         -1.63251163          0.10092582
     6         -2.19068596          0.16063754          0.61910387
     8         -2.49562424          0.65201829          3.10915244
     6          3.29311304          1.30847957          2.08713192
     7         -0.48322095         -3.26558812         -2.06158702
     8         -3.53441491          1.07528940         -0.97476283
     1          0.23863234         -2.82160049          1.76885208
     1          3.90049359         -1.64920369         -0.60709623
     1         -3.88994040          1.83523985          3.25791193
     1         -1.85254447         -4.53535317         -1.63761635
     1         -1.15597001         -2.21939862         -3.52004944
     1          3.29399582          0.10845228          3.76474714
     1          5.19447232          2.06873217          1.84427650
     1          2.02893407          2.89589396          2.45584364
     1          2.05765159          0.49057432         -4.31837194
     1          1.04822876          3.04277518         -2.41637721
     1          4.30156265          2.45073838         -2.84619311

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.541186D+00      0.137556D+01      0.458837D+01
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.541186D+00      0.137556D+01      0.458837D+01

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.745016D+02      0.110400D+02      0.122837D+02
   aniso      0.874870D+01      0.129642D+01      0.144247D+01
   xx         0.763352D+02      0.113117D+02      0.125860D+02
   yx         0.460727D+00      0.682727D-01      0.759636D-01
   yy         0.698529D+02      0.103511D+02      0.115172D+02
   zx        -0.450909D-02     -0.668178D-03     -0.743448D-03
   zy         0.297530D+01      0.440894D+00      0.490560D+00
   zz         0.773167D+02      0.114572D+02      0.127478D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.798445D+02      0.118317D+02      0.131646D+02
   aniso      0.965019D+01      0.143001D+01      0.159110D+01
   xx         0.822084D+02      0.121820D+02      0.135543D+02
   yx        -0.193995D+00     -0.287471D-01     -0.319854D-01
   yy         0.748405D+02      0.110902D+02      0.123395D+02
   zx        -0.365668D+00     -0.541864D-01     -0.602905D-01
   zy         0.347439D+01      0.514851D+00      0.572849D+00
   zz         0.824846D+02      0.122230D+02      0.135999D+02

 ----------------------------------------------------------------------
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 MISERY NO LONGER LOVES COMPANY.  NOWADAYS IT INSISTS ON IT.

                                              -- BAKER'S LAW
 Job cpu time:       0 days  1 hours  9 minutes  1.5 seconds.
 Elapsed time:       0 days  0 hours  8 minutes 40.2 seconds.
 File lengths (MBytes):  RWF=    228 Int=      0 D2E=      0 Chk=      8 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 20:40:42 2021.
